(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid

C12H13N3O4 — CID 107839593

IUPAC(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCc1ccc(C#N)cc1NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-7-2-3-8(5-13)4-9(7)15-12(19)14-6-10(16)11(17)18/h2-4,10,16H,6H2,1H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyHMLUIWQKPRJONH-JTQLQIEISA-N
MW263.25 g/mol
LogP0.43
Rot. Bonds4

About (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107839593) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107839593
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCc1ccc(C#N)cc1NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-7-2-3-8(5-13)4-9(7)15-12(19)14-6-10(16)11(17)18/h2-4,10,16H,6H2,1H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyHMLUIWQKPRJONH-JTQLQIEISA-N
XLogP0.43
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545
3-[(2-bromo-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107792120
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
CID 62104886
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485
1-(5-cyano-2-methylphenyl)-3-(furan-3-ylmethyl)urea
CID 75418487
(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839620
1-(5-cyano-2-methylphenyl)-3-(2,5-dichlorophenyl)urea
CID 62105248
N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107027948

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107839593) is (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid is Cc1ccc(C#N)cc1NC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is HMLUIWQKPRJONH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O4/c1-7-2-3-8(5-13)4-9(7)15-12(19)14-6-10(16)11(17)18/h2-4,10,16H,6H2,1H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107839593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).