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

C21H28N4O8 — CID 18265603

IUPAC1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H28N4O8/c22-14(7-8-18(28)29)19(30)23-11-17(27)24-15(10-12-3-5-13(26)6-4-12)20(31)25-9-1-2-16(25)21(32)33/h3-6,14-16,26H,1-2,7-11,22H2,(H,23,30)(H,24,27)(H,28,29)(H,32,33)
InChIKeyLQZLVZNCTGCFPM-UHFFFAOYSA-N
MW464.48 g/mol
LogP-1.20
Rot. Bonds11

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

1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18265603) has the molecular formula C21H28N4O8 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18265603
Molecular FormulaC21H28N4O8
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H28N4O8/c22-14(7-8-18(28)29)19(30)23-11-17(27)24-15(10-12-3-5-13(26)6-4-12)20(31)25-9-1-2-16(25)21(32)33/h3-6,14-16,26H,1-2,7-11,22H2,(H,23,30)(H,24,27)(H,28,29)(H,32,33)
InChIKeyLQZLVZNCTGCFPM-UHFFFAOYSA-N
XLogP-1.20
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 11262516
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18487103
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-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 24771679
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18219719
1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 19952294
1-[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18309556
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 22700166
(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742280
4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11388247

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18265603) is 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LQZLVZNCTGCFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O8/c22-14(7-8-18(28)29)19(30)23-11-17(27)24-15(10-12-3-5-13(26)6-4-12)20(31)25-9-1-2-16(25)21(32)33/h3-6,14-16,26H,1-2,7-11,22H2,(H,23,30)(H,24,27)(H,28,29)(H,32,33).
What are the key properties of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of -1.20, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18265603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).