(2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid

C13H17NO4 — CID 54560806

IUPAC(2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)C(=O)ON(C)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(2)11(12(15)16)13(17)18-14(3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyZQKGJOCAWQPQCQ-NSHDSACASA-N
MW251.28 g/mol
LogP1.94
Rot. Bonds5

About (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid

(2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid (PubChem CID 54560806) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid
PubChem CID54560806
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)C(=O)ON(C)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(2)11(12(15)16)13(17)18-14(3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyZQKGJOCAWQPQCQ-NSHDSACASA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(N-methylanilino) carbamate
CID 175107700
copper;(N-methylanilino) acetate
CID 88782119
(N-methylanilino) propanoate
CID 143653694
(2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid
CID 54362157
(2S)-2-(N-carbamoylanilino)propanoic acid
CID 54468578
N-methyl-N-(1,2,2-trifluoroethenoxy)aniline
CID 87396734
4-amino-N,3-dimethyl-N-phenylbutanamide
CID 81071544
2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 42609009
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid
CID 115186185
2-(2-methoxybenzoyl)-3-methylbutanoic acid
CID 116922978

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid?
The IUPAC name of (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid (CID 54560806) is (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid is CC(C)[C@@H](C(=O)O)C(=O)ON(C)c1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid?
The InChIKey is ZQKGJOCAWQPQCQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)13(17)18-14(3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid?
(2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(N-methylanilino)oxycarbonylbutanoic acid is sourced from PubChem (CID 54560806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).