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

C14H20N2O3 — CID 28509192

IUPAC(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-4-10(3)12(13(17)18)16-14(19)15-11-7-5-6-9(2)8-11/h5-8,10,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-,12-/m0/s1
InChIKeyXVPGZTRMCCIWQZ-JQWIXIFHSA-N
MW264.32 g/mol
LogP2.62
Rot. Bonds5

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

(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 28509192) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID28509192
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-4-10(3)12(13(17)18)16-14(19)15-11-7-5-6-9(2)8-11/h5-8,10,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-,12-/m0/s1
InChIKeyXVPGZTRMCCIWQZ-JQWIXIFHSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
3-methyl-2-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanamide
CID 86983305
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid (CID 28509192) is (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is XVPGZTRMCCIWQZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-10(3)12(13(17)18)16-14(19)15-11-7-5-6-9(2)8-11/h5-8,10,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 28509192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).