(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid

C12H12FN3O4 — CID 104966489

IUPAC(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C12H12FN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-3-2-8(13)4-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20)/t6-,10+/m1/s1
InChIKeyBHMBVRCNTNXEIZ-LDWIPMOCSA-N
MW281.24 g/mol
LogP0.65
Rot. Bonds4

About (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104966489) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104966489
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C12H12FN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-3-2-8(13)4-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20)/t6-,10+/m1/s1
InChIKeyBHMBVRCNTNXEIZ-LDWIPMOCSA-N
XLogP0.65
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64917691
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111926800
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82683479
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 104966489) is (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is BHMBVRCNTNXEIZ-LDWIPMOCSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-3-2-8(13)4-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20)/t6-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 281.24 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).