2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

C17H25N5O12 — CID 18247825

IUPAC2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H25N5O12/c18-6(3-11(24)25)14(30)21-8(4-12(26)27)16(32)20-7(1-2-10(19)23)15(31)22-9(17(33)34)5-13(28)29/h6-9H,1-5,18H2,(H2,19,23)(H,20,32)(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)(H,33,34)
InChIKeyWRHGCJMJSDYNIY-UHFFFAOYSA-N
MW491.41 g/mol
LogP-4.46
Rot. Bonds16

About 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 18247825) has the molecular formula C17H25N5O12 and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID18247825
Molecular FormulaC17H25N5O12
Molecular Weight491.41 g/mol
Exact Mass491.15
IUPAC Name2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H25N5O12/c18-6(3-11(24)25)14(30)21-8(4-12(26)27)16(32)20-7(1-2-10(19)23)15(31)22-9(17(33)34)5-13(28)29/h6-9H,1-5,18H2,(H2,19,23)(H,20,32)(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)(H,33,34)
InChIKeyWRHGCJMJSDYNIY-UHFFFAOYSA-N
XLogP-4.46
TPSA305.61 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 5-4.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18249002
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 145454379
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 145454423
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18249024
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18249004
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18249202
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18264939
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18263773
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18247409
4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22654515
5-amino-2-[[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18247349
4-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18247405

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 18247825) is 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is NC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is WRHGCJMJSDYNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O12/c18-6(3-11(24)25)14(30)21-8(4-12(26)27)16(32)20-7(1-2-10(19)23)15(31)22-9(17(33)34)5-13(28)29/h6-9H,1-5,18H2,(H2,19,23)(H,20,32)(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)(H,33,34).
What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 491.41 g/mol, XLogP of -4.46, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18247825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).