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

C11H14N2O4 — CID 114006812

IUPAC(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1cc(C(=O)NC[C@H](O)C(=O)O)ccc1N
InChIInChI=1S/C11H14N2O4/c1-6-4-7(2-3-8(6)12)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5,12H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyWJFMMQZGEJXDNR-VIFPVBQESA-N
MW238.24 g/mol
LogP-0.25
Rot. Bonds4

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

(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 114006812) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID114006812
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1cc(C(=O)NC[C@H](O)C(=O)O)ccc1N
InChIInChI=1S/C11H14N2O4/c1-6-4-7(2-3-8(6)12)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5,12H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyWJFMMQZGEJXDNR-VIFPVBQESA-N
XLogP-0.25
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-3-methylbenzamide
CID 63294587
4-amino-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 61248489
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66165173
(2S)-3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-hydroxypropanoic acid
CID 107833491
3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107997968
4-amino-3-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107220998
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 114006820
3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 104850828
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid (CID 114006812) is (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid is Cc1cc(C(=O)NC[C@H](O)C(=O)O)ccc1N.
What is the InChIKey of (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is WJFMMQZGEJXDNR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6-4-7(2-3-8(6)12)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5,12H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 238.24 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114006812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).