(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

C13H23N3O7 — CID 145457694

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C13H23N3O7/c1-6(2)3-9(13(22)23)16-12(21)8(4-10(18)19)15-11(20)7(14)5-17/h6-9,17H,3-5,14H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7-,8-,9-/m0/s1
InChIKeyBGOWRLSWJCVYAQ-CIUDSAMLSA-N
MW333.34 g/mol
LogP-2.12
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 145457694) has the molecular formula C13H23N3O7 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID145457694
Molecular FormulaC13H23N3O7
Molecular Weight333.34 g/mol
Exact Mass333.15
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C13H23N3O7/c1-6(2)3-9(13(22)23)16-12(21)8(4-10(18)19)15-11(20)7(14)5-17/h6-9,17H,3-5,14H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7-,8-,9-/m0/s1
InChIKeyBGOWRLSWJCVYAQ-CIUDSAMLSA-N
XLogP-2.12
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 5-2.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 22703950
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18743410
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18219428
3-amino-4-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250571
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 138911104
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18223989
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22703943
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 22411045
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18741430
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18744368
2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 21255821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 145457694) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is BGOWRLSWJCVYAQ-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H23N3O7/c1-6(2)3-9(13(22)23)16-12(21)8(4-10(18)19)15-11(20)7(14)5-17/h6-9,17H,3-5,14H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 333.34 g/mol, XLogP of -2.12, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 145457694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).