2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

C18H23N3O9 — CID 18220465

IUPAC2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H23N3O9/c19-11(5-6-14(23)24)16(27)20-12(7-9-1-3-10(22)4-2-9)17(28)21-13(18(29)30)8-15(25)26/h1-4,11-13,22H,5-8,19H2,(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,29,30)
InChIKeyHHSKZJZWQFPSKN-UHFFFAOYSA-N
MW425.39 g/mol
LogP-1.34
Rot. Bonds12

About 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid (PubChem CID 18220465) has the molecular formula C18H23N3O9 and a molecular weight of 425.39 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
PubChem CID18220465
Molecular FormulaC18H23N3O9
Molecular Weight425.39 g/mol
Exact Mass425.14
IUPAC Name2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H23N3O9/c19-11(5-6-14(23)24)16(27)20-12(7-9-1-3-10(22)4-2-9)17(28)21-13(18(29)30)8-15(25)26/h1-4,11-13,22H,5-8,19H2,(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,29,30)
InChIKeyHHSKZJZWQFPSKN-UHFFFAOYSA-N
XLogP-1.34
TPSA216.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.39
LogP ≤ 5-1.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 22699837
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699816
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264011
4-amino-2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 18484016
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699876
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 639859
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18220577
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264411
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18231944
(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711201
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175735271

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid (CID 18220465) is 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid is NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?
The InChIKey is HHSKZJZWQFPSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O9/c19-11(5-6-14(23)24)16(27)20-12(7-9-1-3-10(22)4-2-9)17(28)21-13(18(29)30)8-15(25)26/h1-4,11-13,22H,5-8,19H2,(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,29,30).
What are the key properties of 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?
2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid has a molecular weight of 425.39 g/mol, XLogP of -1.34, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18220465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).