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

C13H16F2N2O4 — CID 107481648

IUPAC(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid
SMILESO=C(O)[C@@H](NC(=O)N(CCO)CC(F)F)c1ccccc1
InChIInChI=1S/C13H16F2N2O4/c14-10(15)8-17(6-7-18)13(21)16-11(12(19)20)9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyIHOHRSSEXTURGU-NSHDSACASA-N
MW302.28 g/mol
LogP1.08
Rot. Bonds7

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

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid (PubChem CID 107481648) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid
PubChem CID107481648
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid
SMILESO=C(O)[C@@H](NC(=O)N(CCO)CC(F)F)c1ccccc1
InChIInChI=1S/C13H16F2N2O4/c14-10(15)8-17(6-7-18)13(21)16-11(12(19)20)9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyIHOHRSSEXTURGU-NSHDSACASA-N
XLogP1.08
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic 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-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-phenylacetic acid
CID 104899000
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481778
(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylacetamide
CID 107479341
3-benzhydryl-1,1-bis(2-hydroxyethyl)urea
CID 108867415
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylbutanamide
CID 107482538
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650
2-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylacetamide
CID 107479516
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107481610
N-[3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-oxopropyl]benzamide
CID 107482734
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid
CID 107480863

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid (CID 107481648) is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid is O=C(O)[C@@H](NC(=O)N(CCO)CC(F)F)c1ccccc1.
What is the InChIKey of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid?
The InChIKey is IHOHRSSEXTURGU-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F2N2O4/c14-10(15)8-17(6-7-18)13(21)16-11(12(19)20)9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2,(H,16,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid?
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid has a molecular weight of 302.28 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 107481648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).