(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid

C11H13NO5 — CID 90803234

IUPAC(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)[C@@H](O)C(O)C(=O)O
InChIInChI=1S/C11H13NO5/c1-6-4-2-3-5-7(6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyASZNCWJSVYVYMC-IENPIDJESA-N
MW239.23 g/mol
LogP-0.26
Rot. Bonds4

About (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid

(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid (PubChem CID 90803234) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
PubChem CID90803234
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)[C@@H](O)C(O)C(=O)O
InChIInChI=1S/C11H13NO5/c1-6-4-2-3-5-7(6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyASZNCWJSVYVYMC-IENPIDJESA-N
XLogP-0.26
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
(2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid
CID 52911760
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
1-(2-hydroxy-3,3-dimethylbutyl)-3-(2-methylphenyl)urea
CID 111430906
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
N-(2-methylphenyl)-2-phenylpentanamide
CID 78775166
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid (CID 90803234) is (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid is Cc1ccccc1NC(=O)[C@@H](O)C(O)C(=O)O.
What is the InChIKey of (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid?
The InChIKey is ASZNCWJSVYVYMC-IENPIDJESA-N. The full InChI is InChI=1S/C11H13NO5/c1-6-4-2-3-5-7(6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9?/m0/s1.
What are the key properties of (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid?
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 90803234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).