(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid

C13H16N2O4 — CID 83194431

IUPAC(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)c1cccc(NC(=O)CN[C@H](C)C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-8(13(18)19)14-7-12(17)15-11-5-3-4-10(6-11)9(2)16/h3-6,8,14H,7H2,1-2H3,(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyIZPCKFYYLWYOAO-MRVPVSSYSA-N
MW264.28 g/mol
LogP0.89
Rot. Bonds6

About (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid

(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 83194431) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID83194431
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)c1cccc(NC(=O)CN[C@H](C)C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-8(13(18)19)14-7-12(17)15-11-5-3-4-10(6-11)9(2)16/h3-6,8,14H,7H2,1-2H3,(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyIZPCKFYYLWYOAO-MRVPVSSYSA-N
XLogP0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099769
2-[[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467219
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447
(2S)-2-(3-acetylanilino)propanoic acid
CID 121364926
N-[2-(3-acetylanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999507
3-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 54817579
N-(3-acetylphenyl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
CID 18085927
N-(3-acetylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 18160954
N-(3-acetylphenyl)propanamide
CID 903063
2-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467013
N-(3-acetylphenyl)-2-(tert-butylamino)acetamide
CID 31628083
4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
CID 112517077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid (CID 83194431) is (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid is CC(=O)c1cccc(NC(=O)CN[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is IZPCKFYYLWYOAO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(13(18)19)14-7-12(17)15-11-5-3-4-10(6-11)9(2)16/h3-6,8,14H,7H2,1-2H3,(H,15,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid?
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).