(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid

C9H14F2N2O6 — CID 107481827

IUPAC(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H14F2N2O6/c10-6(11)4-13(1-2-14)9(19)12-5(8(17)18)3-7(15)16/h5-6,14H,1-4H2,(H,12,19)(H,15,16)(H,17,18)/t5-/m0/s1
InChIKeyLCEUZPJVWYJOBG-YFKPBYRVSA-N
MW284.21 g/mol
LogP-0.82
Rot. Bonds8

About (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid (PubChem CID 107481827) has the molecular formula C9H14F2N2O6 and a molecular weight of 284.21 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
PubChem CID107481827
Molecular FormulaC9H14F2N2O6
Molecular Weight284.21 g/mol
Exact Mass284.08
IUPAC Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H14F2N2O6/c10-6(11)4-13(1-2-14)9(19)12-5(8(17)18)3-7(15)16/h5-6,14H,1-4H2,(H,12,19)(H,15,16)(H,17,18)/t5-/m0/s1
InChIKeyLCEUZPJVWYJOBG-YFKPBYRVSA-N
XLogP-0.82
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481778
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107481610
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829573
2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 107481824
(2R)-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanedioic acid
CID 113467934
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954
2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid
CID 107481648
(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid
CID 107481977
4-amino-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61426093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid (CID 107481827) is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid?
The InChIKey is LCEUZPJVWYJOBG-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14F2N2O6/c10-6(11)4-13(1-2-14)9(19)12-5(8(17)18)3-7(15)16/h5-6,14H,1-4H2,(H,12,19)(H,15,16)(H,17,18)/t5-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid?
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid has a molecular weight of 284.21 g/mol, XLogP of -0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid is sourced from PubChem (CID 107481827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).