(2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid

C5H8F2N2O3 — CID 87815166

IUPAC(2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid
SMILESNC(=O)C(C(F)F)[C@H](N)C(=O)O
InChIInChI=1S/C5H8F2N2O3/c6-3(7)1(4(9)10)2(8)5(11)12/h1-3H,8H2,(H2,9,10)(H,11,12)/t1?,2-/m0/s1
InChIKeyRFUREPLFJWAIAH-ASHVXDOASA-N
MW182.13 g/mol
LogP-1.24
Rot. Bonds4

About (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid

(2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid (PubChem CID 87815166) has the molecular formula C5H8F2N2O3 and a molecular weight of 182.13 g/mol. Its IUPAC name is (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid
PubChem CID87815166
Molecular FormulaC5H8F2N2O3
Molecular Weight182.13 g/mol
Exact Mass182.05
IUPAC Name(2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid
SMILESNC(=O)C(C(F)F)[C@H](N)C(=O)O
InChIInChI=1S/C5H8F2N2O3/c6-3(7)1(4(9)10)2(8)5(11)12/h1-3H,8H2,(H2,9,10)(H,11,12)/t1?,2-/m0/s1
InChIKeyRFUREPLFJWAIAH-ASHVXDOASA-N
XLogP-1.24
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid?
The IUPAC name of (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid (CID 87815166) is (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid?
The canonical SMILES for (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid is NC(=O)C(C(F)F)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid?
The InChIKey is RFUREPLFJWAIAH-ASHVXDOASA-N. The full InChI is InChI=1S/C5H8F2N2O3/c6-3(7)1(4(9)10)2(8)5(11)12/h1-3H,8H2,(H2,9,10)(H,11,12)/t1?,2-/m0/s1.
What are the key properties of (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid?
(2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid has a molecular weight of 182.13 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid is sourced from PubChem (CID 87815166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).