(2S)-4-anilino-2-azaniumyl-4-oxobutanoate

C10H12N2O3 — CID 7060602

IUPAC(2S)-4-anilino-2-azaniumyl-4-oxobutanoate
SMILES[NH3+][C@@H](CC(=O)Nc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H12N2O3/c11-8(10(14)15)6-9(13)12-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyMPAUCEQZKGWZGT-QMMMGPOBSA-N
MW208.22 g/mol
LogP-1.62
Rot. Bonds4

About (2S)-4-anilino-2-azaniumyl-4-oxobutanoate

(2S)-4-anilino-2-azaniumyl-4-oxobutanoate (PubChem CID 7060602) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (2S)-4-anilino-2-azaniumyl-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-anilino-2-azaniumyl-4-oxobutanoate
PubChem CID7060602
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(2S)-4-anilino-2-azaniumyl-4-oxobutanoate
SMILES[NH3+][C@@H](CC(=O)Nc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H12N2O3/c11-8(10(14)15)6-9(13)12-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyMPAUCEQZKGWZGT-QMMMGPOBSA-N
XLogP-1.62
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
CID 7408380
(2R)-4-anilino-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6944580
(3R)-3-chloro-N-phenylbutanamide
CID 94188827
(3S)-3,4-dimethyl-N-phenylpentanamide
CID 102017324
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
4,4,4-trichloro-3-hydroxy-N-phenylbutanamide
CID 5000265
gold;N-phenyl-2-sulfanylacetamide
CID 138394114
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
3-amino-N-phenylpentanamide
CID 79006475
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6919422
(2R)-4-(4-fluoroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoate
CID 6919421

Frequently Asked Questions

What is the IUPAC name of (2S)-4-anilino-2-azaniumyl-4-oxobutanoate?
The IUPAC name of (2S)-4-anilino-2-azaniumyl-4-oxobutanoate (CID 7060602) is (2S)-4-anilino-2-azaniumyl-4-oxobutanoate.
What is the SMILES notation for (2S)-4-anilino-2-azaniumyl-4-oxobutanoate?
The canonical SMILES for (2S)-4-anilino-2-azaniumyl-4-oxobutanoate is [NH3+][C@@H](CC(=O)Nc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-4-anilino-2-azaniumyl-4-oxobutanoate?
The InChIKey is MPAUCEQZKGWZGT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-8(10(14)15)6-9(13)12-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-4-anilino-2-azaniumyl-4-oxobutanoate?
(2S)-4-anilino-2-azaniumyl-4-oxobutanoate has a molecular weight of 208.22 g/mol, XLogP of -1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-anilino-2-azaniumyl-4-oxobutanoate is sourced from PubChem (CID 7060602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).