(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid

C14H28N2O3 — CID 87610116

IUPAC(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid
SMILESCC[C@@H](C)[C@@H](C)[C@@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H28N2O3/c1-6-9(4)10(5)11(7-12(17)18)16-14(19)13(15)8(2)3/h8-11,13H,6-7,15H2,1-5H3,(H,16,19)(H,17,18)/t9-,10-,11-,13+/m1/s1
InChIKeyBKYXXVSSQUQRJW-UZWSLXQKSA-N
MW272.39 g/mol
LogP1.61
Rot. Bonds8

About (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid

(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid (PubChem CID 87610116) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid
PubChem CID87610116
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid
SMILESCC[C@@H](C)[C@@H](C)[C@@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H28N2O3/c1-6-9(4)10(5)11(7-12(17)18)16-14(19)13(15)8(2)3/h8-11,13H,6-7,15H2,1-5H3,(H,16,19)(H,17,18)/t9-,10-,11-,13+/m1/s1
InChIKeyBKYXXVSSQUQRJW-UZWSLXQKSA-N
XLogP1.61
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid with MolForge

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Related Compounds

(3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid
CID 87609587
(2S,3S)-2-amino-3-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61472767
(3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid
CID 16741132
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009
3-[(2-amino-3-methylpentanoyl)amino]butanoic acid
CID 61161973
(2R)-2-amino-N-(1-methoxybutan-2-yl)-3-methylbutanamide
CID 79012417
3-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoic acid
CID 107570372
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18232401
3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162674551
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104867277
(2S)-2-amino-3-methyl-N-pentan-2-ylbutanamide
CID 61148058

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid?
The IUPAC name of (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid (CID 87610116) is (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid.
What is the SMILES notation for (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid?
The canonical SMILES for (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid is CC[C@@H](C)[C@@H](C)[C@@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid?
The InChIKey is BKYXXVSSQUQRJW-UZWSLXQKSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-9(4)10(5)11(7-12(17)18)16-14(19)13(15)8(2)3/h8-11,13H,6-7,15H2,1-5H3,(H,16,19)(H,17,18)/t9-,10-,11-,13+/m1/s1.
What are the key properties of (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid?
(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid is sourced from PubChem (CID 87610116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).