(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C36H51N5O11 — CID 157064279

IUPAC(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)C(C)(C)C.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)(C)C
InChIInChI=1S/C19H27N3O6.C17H24N2O5/c1-19(2,3)15(22-18(27)28-4)17(26)21-13(16(25)20-11-14(23)24)10-12-8-6-5-7-9-12;1-17(2,3)13(19-16(23)24-4)14(20)18-12(15(21)22)10-11-8-6-5-7-9-11/h5-9,13,15H,10-11H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,23,24);5-9,12-13H,10H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)/t13-,15+;12-,13+/m00/s1
InChIKeyABRPDGMJBHKPEZ-CFKBXVFHSA-N
MW729.83 g/mol
LogP2.25
Rot. Bonds14

About (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 157064279) has the molecular formula C36H51N5O11 and a molecular weight of 729.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID157064279
Molecular FormulaC36H51N5O11
Molecular Weight729.83 g/mol
Exact Mass729.36
IUPAC Name(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)C(C)(C)C.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)(C)C
InChIInChI=1S/C19H27N3O6.C17H24N2O5/c1-19(2,3)15(22-18(27)28-4)17(26)21-13(16(25)20-11-14(23)24)10-12-8-6-5-7-9-12;1-17(2,3)13(19-16(23)24-4)14(20)18-12(15(21)22)10-11-8-6-5-7-9-11/h5-9,13,15H,10-11H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,23,24);5-9,12-13H,10H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)/t13-,15+;12-,13+/m00/s1
InChIKeyABRPDGMJBHKPEZ-CFKBXVFHSA-N
XLogP2.25
TPSA238.56 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.83
LogP ≤ 52.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
2-[[2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 3334116
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid
CID 24938526
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 157064279) is (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)C(C)(C)C.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is ABRPDGMJBHKPEZ-CFKBXVFHSA-N. The full InChI is InChI=1S/C19H27N3O6.C17H24N2O5/c1-19(2,3)15(22-18(27)28-4)17(26)21-13(16(25)20-11-14(23)24)10-12-8-6-5-7-9-12;1-17(2,3)13(19-16(23)24-4)14(20)18-12(15(21)22)10-11-8-6-5-7-9-11/h5-9,13,15H,10-11H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,23,24);5-9,12-13H,10H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)/t13-,15+;12-,13+/m00/s1.
What are the key properties of (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 729.83 g/mol, XLogP of 2.25, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid;2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 157064279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).