(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid

C15H26N4O7 — CID 145454102

IUPAC(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-7(2)5-10(15(25)26)19-14(24)9(3-4-12(21)22)18-13(23)8(16)6-11(17)20/h7-10H,3-6,16H2,1-2H3,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1
InChIKeyJREOBWLIZLXRIS-GUBZILKMSA-N
MW374.39 g/mol
LogP-1.85
Rot. Bonds12

About (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid (PubChem CID 145454102) has the molecular formula C15H26N4O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
PubChem CID145454102
Molecular FormulaC15H26N4O7
Molecular Weight374.39 g/mol
Exact Mass374.18
IUPAC Name(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-7(2)5-10(15(25)26)19-14(24)9(3-4-12(21)22)18-13(23)8(16)6-11(17)20/h7-10H,3-6,16H2,1-2H3,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1
InChIKeyJREOBWLIZLXRIS-GUBZILKMSA-N
XLogP-1.85
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 22654583
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175744807
2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22654523
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 22654603
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18247433
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11227933
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 22656200
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22704484
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 11535013
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18248570
5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654277
2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19367468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid (CID 145454102) is (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JREOBWLIZLXRIS-GUBZILKMSA-N. The full InChI is InChI=1S/C15H26N4O7/c1-7(2)5-10(15(25)26)19-14(24)9(3-4-12(21)22)18-13(23)8(16)6-11(17)20/h7-10H,3-6,16H2,1-2H3,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid has a molecular weight of 374.39 g/mol, XLogP of -1.85, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 145454102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).