(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid

C14H20N2O3 — CID 30121245

IUPAC(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-3-5-12(13(17)18)16-14(19)15-9-11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyGIEMWLDGGFBJDJ-LBPRGKRZSA-N
MW264.32 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid

(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid (PubChem CID 30121245) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
PubChem CID30121245
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-3-5-12(13(17)18)16-14(19)15-9-11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyGIEMWLDGGFBJDJ-LBPRGKRZSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
CID 60707388
(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 94913044
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(3-methylphenyl)methyl]urea
CID 111454309
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
2-methyl-N-[[3-[[(4-methylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]pentanamide
CID 23876903
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
2-(furan-2-ylmethylcarbamoylamino)pentanoic acid
CID 61188799
(2R)-4-methyl-2-[2-(3-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 62315044
4-methyl-2-[2-(3-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 62313412
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid (CID 30121245) is (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCc1cccc(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid?
The InChIKey is GIEMWLDGGFBJDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-5-12(13(17)18)16-14(19)15-9-11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid?
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 30121245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).