(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid

C15H22N2O3 — CID 103995681

IUPAC(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCCc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-11-5-7-12(8-6-11)9-16-15(20)17-13(10(2)3)14(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyGGHKJCRNRIRXAJ-ZDUSSCGKSA-N
MW278.35 g/mol
LogP2.16
Rot. Bonds6

About (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 103995681) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID103995681
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCCc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-11-5-7-12(8-6-11)9-16-15(20)17-13(10(2)3)14(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyGGHKJCRNRIRXAJ-ZDUSSCGKSA-N
XLogP2.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
CID 106900498
3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
CID 54982274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 103995681) is (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid is CCc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is GGHKJCRNRIRXAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-11-5-7-12(8-6-11)9-16-15(20)17-13(10(2)3)14(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 103995681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).