(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid

C21H25N3O7 — CID 23652152

IUPAC(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
SMILESNCCC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C21H25N3O7/c22-9-8-16(24-21(30)31-12-13-4-2-1-3-5-13)19(27)23-17(20(28)29)10-14-6-7-15(25)11-18(14)26/h1-7,11,16-17,25-26H,8-10,12,22H2,(H,23,27)(H,24,30)(H,28,29)/t16?,17-/m0/s1
InChIKeySVQMXNQCIZYYKL-DJNXLDHESA-N
MW431.45 g/mol
LogP0.85
Rot. Bonds10

About (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid

(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid (PubChem CID 23652152) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
PubChem CID23652152
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
SMILESNCCC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C21H25N3O7/c22-9-8-16(24-21(30)31-12-13-4-2-1-3-5-13)19(27)23-17(20(28)29)10-14-6-7-15(25)11-18(14)26/h1-7,11,16-17,25-26H,8-10,12,22H2,(H,23,27)(H,24,30)(H,28,29)/t16?,17-/m0/s1
InChIKeySVQMXNQCIZYYKL-DJNXLDHESA-N
XLogP0.85
TPSA171.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
(2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
CID 90916420
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 174236922
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid (CID 23652152) is (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid is NCCC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid?
The InChIKey is SVQMXNQCIZYYKL-DJNXLDHESA-N. The full InChI is InChI=1S/C21H25N3O7/c22-9-8-16(24-21(30)31-12-13-4-2-1-3-5-13)19(27)23-17(20(28)29)10-14-6-7-15(25)11-18(14)26/h1-7,11,16-17,25-26H,8-10,12,22H2,(H,23,27)(H,24,30)(H,28,29)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid?
(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid has a molecular weight of 431.45 g/mol, XLogP of 0.85, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 23652152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).