1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C18H23N3O7 — CID 18219719

IUPAC1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H23N3O7/c19-12(9-15(23)24)16(25)20-13(8-10-3-5-11(22)6-4-10)17(26)21-7-1-2-14(21)18(27)28/h3-6,12-14,22H,1-2,7-9,19H2,(H,20,25)(H,23,24)(H,27,28)
InChIKeyVHUKCUHLFMRHOD-UHFFFAOYSA-N
MW393.40 g/mol
LogP-0.70
Rot. Bonds8

About 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18219719) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18219719
Molecular FormulaC18H23N3O7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H23N3O7/c19-12(9-15(23)24)16(25)20-13(8-10-3-5-11(22)6-4-10)17(26)21-7-1-2-14(21)18(27)28/h3-6,12-14,22H,1-2,7-9,19H2,(H,20,25)(H,23,24)(H,27,28)
InChIKeyVHUKCUHLFMRHOD-UHFFFAOYSA-N
XLogP-0.70
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic 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

(2R)-1-[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 71419917
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 122208551
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22652450
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145453709
1-[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18478339
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19951080
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18301805
1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18254859
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 175727997
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18301845
(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10792204

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18219719) is 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VHUKCUHLFMRHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7/c19-12(9-15(23)24)16(25)20-13(8-10-3-5-11(22)6-4-10)17(26)21-7-1-2-14(21)18(27)28/h3-6,12-14,22H,1-2,7-9,19H2,(H,20,25)(H,23,24)(H,27,28).
What are the key properties of 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of -0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18219719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).