(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid

C23H29N3O6 — CID 139505998

IUPAC(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H29N3O6/c1-13(2)32-18-9-14(3)20(15(4)10-18)21(28)26-19(22(29)30)12-25-23(31)24-11-16-5-7-17(27)8-6-16/h5-10,13,19,27H,11-12H2,1-4H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-/m0/s1
InChIKeyOMFAZVATOBPDAD-IBGZPJMESA-N
MW443.50 g/mol
LogP2.48
Rot. Bonds9

About (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid

(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 139505998) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
PubChem CID139505998
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H29N3O6/c1-13(2)32-18-9-14(3)20(15(4)10-18)21(28)26-19(22(29)30)12-25-23(31)24-11-16-5-7-17(27)8-6-16/h5-10,13,19,27H,11-12H2,1-4H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-/m0/s1
InChIKeyOMFAZVATOBPDAD-IBGZPJMESA-N
XLogP2.48
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)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)-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
1-(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47024767
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
1-[(4-propan-2-yloxyphenyl)methyl]-3-propylurea
CID 47218923
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
3-chloro-N-[(4-hydroxyphenyl)methyl]-2-methylpropanamide
CID 114331641
(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 68819430
methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate
CID 108871239
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid (CID 139505998) is (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid is Cc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is OMFAZVATOBPDAD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O6/c1-13(2)32-18-9-14(3)20(15(4)10-18)21(28)26-19(22(29)30)12-25-23(31)24-11-16-5-7-17(27)8-6-16/h5-10,13,19,27H,11-12H2,1-4H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid?
(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 443.50 g/mol, XLogP of 2.48, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 139505998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).