(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid

C13H15N3O5 — CID 107828943

IUPAC(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H15N3O5/c1-21-11-6-8(7-14)2-3-9(11)15-13(20)16-10(4-5-17)12(18)19/h2-3,6,10,17H,4-5H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyMKSLBDGWJQJUBR-JTQLQIEISA-N
MW293.28 g/mol
LogP0.52
Rot. Bonds6

About (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid

(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107828943) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107828943
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H15N3O5/c1-21-11-6-8(7-14)2-3-9(11)15-13(20)16-10(4-5-17)12(18)19/h2-3,6,10,17H,4-5H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyMKSLBDGWJQJUBR-JTQLQIEISA-N
XLogP0.52
TPSA131.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 104849714
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61229493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107828943) is (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid is COc1cc(C#N)ccc1NC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is MKSLBDGWJQJUBR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O5/c1-21-11-6-8(7-14)2-3-9(11)15-13(20)16-10(4-5-17)12(18)19/h2-3,6,10,17H,4-5H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107828943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).