1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

C17H26N4O9 — CID 18262534

IUPAC1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H26N4O9/c1-8(19-15(27)9(18)4-5-12(22)23)14(26)20-10(7-13(24)25)16(28)21-6-2-3-11(21)17(29)30/h8-11H,2-7,18H2,1H3,(H,19,27)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeySBXCBTQGELTJAQ-UHFFFAOYSA-N
MW430.41 g/mol
LogP-2.28
Rot. Bonds11

About 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18262534) has the molecular formula C17H26N4O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18262534
Molecular FormulaC17H26N4O9
Molecular Weight430.41 g/mol
Exact Mass430.17
IUPAC Name1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H26N4O9/c1-8(19-15(27)9(18)4-5-12(22)23)14(26)20-10(7-13(24)25)16(28)21-6-2-3-11(21)17(29)30/h8-11H,2-7,18H2,1H3,(H,19,27)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeySBXCBTQGELTJAQ-UHFFFAOYSA-N
XLogP-2.28
TPSA216.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18262688
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 71727918
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18263366
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18500678
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18263466
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22700186
(2S)-1-[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175834003
1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18303615
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18254200
1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19950133
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175760688

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (CID 18262534) is 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SBXCBTQGELTJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O9/c1-8(19-15(27)9(18)4-5-12(22)23)14(26)20-10(7-13(24)25)16(28)21-6-2-3-11(21)17(29)30/h8-11H,2-7,18H2,1H3,(H,19,27)(H,20,26)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of -2.28, 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]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18262534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).