(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid

C12H16N2O4 — CID 107833075

IUPAC(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
SMILESCN(C)c1ccc(C(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-14(2)9-5-3-8(4-6-9)11(16)13-7-10(15)12(17)18/h3-6,10,15H,7H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyNQAZWGQLRABQHO-JTQLQIEISA-N
MW252.27 g/mol
LogP-0.07
Rot. Bonds5

About (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107833075) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID107833075
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
SMILESCN(C)c1ccc(C(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-14(2)9-5-3-8(4-6-9)11(16)13-7-10(15)12(17)18/h3-6,10,15H,7H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyNQAZWGQLRABQHO-JTQLQIEISA-N
XLogP-0.07
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[4-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217567
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865
(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 114006820
N-(2-benzamidoethyl)-4-(dimethylamino)benzamide
CID 38175898
5-[[4-(dimethylamino)benzoyl]amino]-2-methylpentanoic acid
CID 104682533
N-(2-chloro-2-cyclopropylethyl)-4-(dimethylamino)benzamide
CID 114305111
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 7496074
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-phenylbenzamide
CID 7496029
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-phenylbenzamide
CID 7496027
4-(dimethylamino)-N-(3-methyl-2-oxobutyl)benzamide
CID 64997091
(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006812

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid (CID 107833075) is (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid is CN(C)c1ccc(C(=O)NC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is NQAZWGQLRABQHO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(2)9-5-3-8(4-6-9)11(16)13-7-10(15)12(17)18/h3-6,10,15H,7H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).