(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid

C15H21NO3 — CID 55067991

IUPAC(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-4-11(3)14(15(18)19)16-13(17)9-12-7-5-6-10(2)8-12/h5-8,11,14H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1
InChIKeyCTYTYTPGOSLANV-FZMZJTMJSA-N
MW263.34 g/mol
LogP2.15
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid (PubChem CID 55067991) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
PubChem CID55067991
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-4-11(3)14(15(18)19)16-13(17)9-12-7-5-6-10(2)8-12/h5-8,11,14H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1
InChIKeyCTYTYTPGOSLANV-FZMZJTMJSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 62504934
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
N-[(4S)-4-methyl-2-oxohexan-3-yl]-2-phenylacetamide
CID 142272492
(2S)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172923
(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 114004738
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-(3-methylphenyl)acetamide
CID 77038382
(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid
CID 120517444
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(3-methylphenyl)acetamide
CID 79253237

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid (CID 55067991) is (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid?
The InChIKey is CTYTYTPGOSLANV-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-11(3)14(15(18)19)16-13(17)9-12-7-5-6-10(2)8-12/h5-8,11,14H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 55067991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).