(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate

C14H18N3O4- — CID 7582097

IUPAC(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate
SMILESCC(=O)Nc1cccc(NC(=O)N[C@H](C(=O)[O-])C(C)C)c1
InChIInChI=1S/C14H19N3O4/c1-8(2)12(13(19)20)17-14(21)16-11-6-4-5-10(7-11)15-9(3)18/h4-8,12H,1-3H3,(H,15,18)(H,19,20)(H2,16,17,21)/p-1/t12-/m0/s1
InChIKeyWEIKULVZJRFOMG-LBPRGKRZSA-M
MW292.32 g/mol
LogP0.54
Rot. Bonds5

About (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate

(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 7582097) has the molecular formula C14H18N3O4- and a molecular weight of 292.32 g/mol. Its IUPAC name is (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate
PubChem CID7582097
Molecular FormulaC14H18N3O4-
Molecular Weight292.32 g/mol
Exact Mass292.13
IUPAC Name(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate
SMILESCC(=O)Nc1cccc(NC(=O)N[C@H](C(=O)[O-])C(C)C)c1
InChIInChI=1S/C14H19N3O4/c1-8(2)12(13(19)20)17-14(21)16-11-6-4-5-10(7-11)15-9(3)18/h4-8,12H,1-3H3,(H,15,18)(H,19,20)(H2,16,17,21)/p-1/t12-/m0/s1
InChIKeyWEIKULVZJRFOMG-LBPRGKRZSA-M
XLogP0.54
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate
CID 7088481
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-phenylpropanoate
CID 7623387
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61196314
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
N-[3-(hydrazinecarbonylamino)phenyl]acetamide
CID 82283644
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
N-[3-(2-hydroxypropylcarbamoylamino)phenyl]acetamide
CID 108884122
[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887345
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate (CID 7582097) is (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate is CC(=O)Nc1cccc(NC(=O)N[C@H](C(=O)[O-])C(C)C)c1.
What is the InChIKey of (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is WEIKULVZJRFOMG-LBPRGKRZSA-M. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)12(13(19)20)17-14(21)16-11-6-4-5-10(7-11)15-9(3)18/h4-8,12H,1-3H3,(H,15,18)(H,19,20)(H2,16,17,21)/p-1/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate?
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 292.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 7582097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).