(2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid

C78H102Cl2N12O17 — CID 163684371

IUPAC(2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCCC(CC)C(=O)N[C@@H](CNC(=O)NCc1ccc(C)cc1)C(=O)O.CCC(CC)C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O.C[C@H](NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccccc1.Cc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)N[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C24H31N3O5.C19H19Cl2N3O4.C18H27N3O4.C17H25N3O4/c1-14(2)32-19-11-15(3)21(16(4)12-19)22(28)27-20(23(29)30)13-25-24(31)26-17(5)18-9-7-6-8-10-18;1-11(12-6-3-2-4-7-12)23-19(28)22-10-15(18(26)27)24-17(25)16-13(20)8-5-9-14(16)21;1-4-14(5-2)16(22)21-15(17(23)24)11-20-18(25)19-10-13-8-6-12(3)7-9-13;1-3-13(4-2)15(21)20-14(16(22)23)11-19-17(24)18-10-12-8-6-5-7-9-12/h6-12,14,17,20H,13H2,1-5H3,(H,27,28)(H,29,30)(H2,25,26,31);2-9,11,15H,10H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28);6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22)(H,23,24)(H2,19,20,25);5-9,13-14H,3-4,10-11H2,1-2H3,(H,20,21)(H,22,23)(H2,18,19,24)/t17-,20-;11-,15-;15-;14-/m0000/s1
InChIKeyJNOSPSPQOYBQCE-GUDZPANMSA-N
MW1550.65 g/mol
LogP9.86
Rot. Bonds34

About (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 163684371) has the molecular formula C78H102Cl2N12O17 and a molecular weight of 1550.65 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
PubChem CID163684371
Molecular FormulaC78H102Cl2N12O17
Molecular Weight1550.65 g/mol
Exact Mass1548.69
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCCC(CC)C(=O)N[C@@H](CNC(=O)NCc1ccc(C)cc1)C(=O)O.CCC(CC)C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O.C[C@H](NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccccc1.Cc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)N[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C24H31N3O5.C19H19Cl2N3O4.C18H27N3O4.C17H25N3O4/c1-14(2)32-19-11-15(3)21(16(4)12-19)22(28)27-20(23(29)30)13-25-24(31)26-17(5)18-9-7-6-8-10-18;1-11(12-6-3-2-4-7-12)23-19(28)22-10-15(18(26)27)24-17(25)16-13(20)8-5-9-14(16)21;1-4-14(5-2)16(22)21-15(17(23)24)11-20-18(25)19-10-13-8-6-12(3)7-9-13;1-3-13(4-2)15(21)20-14(16(22)23)11-19-17(24)18-10-12-8-6-5-7-9-12/h6-12,14,17,20H,13H2,1-5H3,(H,27,28)(H,29,30)(H2,25,26,31);2-9,11,15H,10H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28);6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22)(H,23,24)(H2,19,20,25);5-9,13-14H,3-4,10-11H2,1-2H3,(H,20,21)(H,22,23)(H2,18,19,24)/t17-,20-;11-,15-;15-;14-/m0000/s1
InChIKeyJNOSPSPQOYBQCE-GUDZPANMSA-N
XLogP9.86
TPSA439.35 Ų
H-Bond Donors16
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001550.65
LogP ≤ 59.86
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1013

Analyze (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid
CID 163903076
(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
CID 139505998
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86994180
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86996629
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
1-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133587
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 734857
N-[1-(benzhydrylcarbamoylamino)propan-2-yl]-2,6-dichlorobenzamide
CID 139505626

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid (CID 163684371) is (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid is CCC(CC)C(=O)N[C@@H](CNC(=O)NCc1ccc(C)cc1)C(=O)O.CCC(CC)C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O.C[C@H](NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccccc1.Cc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)N[C@@H](C)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is JNOSPSPQOYBQCE-GUDZPANMSA-N. The full InChI is InChI=1S/C24H31N3O5.C19H19Cl2N3O4.C18H27N3O4.C17H25N3O4/c1-14(2)32-19-11-15(3)21(16(4)12-19)22(28)27-20(23(29)30)13-25-24(31)26-17(5)18-9-7-6-8-10-18;1-11(12-6-3-2-4-7-12)23-19(28)22-10-15(18(26)27)24-17(25)16-13(20)8-5-9-14(16)21;1-4-14(5-2)16(22)21-15(17(23)24)11-20-18(25)19-10-13-8-6-12(3)7-9-13;1-3-13(4-2)15(21)20-14(16(22)23)11-19-17(24)18-10-12-8-6-5-7-9-12/h6-12,14,17,20H,13H2,1-5H3,(H,27,28)(H,29,30)(H2,25,26,31);2-9,11,15H,10H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28);6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22)(H,23,24)(H2,19,20,25);5-9,13-14H,3-4,10-11H2,1-2H3,(H,20,21)(H,22,23)(H2,18,19,24)/t17-,20-;11-,15-;15-;14-/m0000/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 1550.65 g/mol, XLogP of 9.86, 34 rotatable bonds, 16 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 163684371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).