(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid

C13H18N2O4 — CID 139604971

IUPAC(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
SMILESCNC(=O)N[C@@H](CCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-14-13(18)15-11(12(16)17)8-5-9-3-6-10(19-2)7-4-9/h3-4,6-7,11H,5,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyNAPIPOWFKINGKZ-NSHDSACASA-N
MW266.30 g/mol
LogP1.01
Rot. Bonds6

About (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid

(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid (PubChem CID 139604971) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
PubChem CID139604971
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
SMILESCNC(=O)N[C@@H](CCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-14-13(18)15-11(12(16)17)8-5-9-3-6-10(19-2)7-4-9/h3-4,6-7,11H,5,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyNAPIPOWFKINGKZ-NSHDSACASA-N
XLogP1.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 3724243
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid
CID 65055651
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid
CID 114212634
(2S)-4-(3,5-dimethoxyphenyl)-2-(methylamino)butanoic acid
CID 172529766
2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123668434
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid (CID 139604971) is (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid is CNC(=O)N[C@@H](CCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid?
The InChIKey is NAPIPOWFKINGKZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-13(18)15-11(12(16)17)8-5-9-3-6-10(19-2)7-4-9/h3-4,6-7,11H,5,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1.
What are the key properties of (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid?
(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid is sourced from PubChem (CID 139604971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).