(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid

C9H16F2N2O5 — CID 107481650

IUPAC(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O5/c1-5(15)7(8(16)17)12-9(18)13(2-3-14)4-6(10)11/h5-7,14-15H,2-4H2,1H3,(H,12,18)(H,16,17)/t5-,7+/m1/s1
InChIKeyKKIBSPJXHHPAFM-VDTYLAMSSA-N
MW270.23 g/mol
LogP-0.91
Rot. Bonds7

About (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 107481650) has the molecular formula C9H16F2N2O5 and a molecular weight of 270.23 g/mol. Its IUPAC name is (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID107481650
Molecular FormulaC9H16F2N2O5
Molecular Weight270.23 g/mol
Exact Mass270.10
IUPAC Name(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O5/c1-5(15)7(8(16)17)12-9(18)13(2-3-14)4-6(10)11/h5-7,14-15H,2-4H2,1H3,(H,12,18)(H,16,17)/t5-,7+/m1/s1
InChIKeyKKIBSPJXHHPAFM-VDTYLAMSSA-N
XLogP-0.91
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107481610
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481778
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 61437732
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829573
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
2-[bis(2-methoxyethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61418747
2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 107481824
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid
CID 107481648
2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 62921939

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid (CID 107481650) is (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KKIBSPJXHHPAFM-VDTYLAMSSA-N. The full InChI is InChI=1S/C9H16F2N2O5/c1-5(15)7(8(16)17)12-9(18)13(2-3-14)4-6(10)11/h5-7,14-15H,2-4H2,1H3,(H,12,18)(H,16,17)/t5-,7+/m1/s1.
What are the key properties of (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 270.23 g/mol, XLogP of -0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 107481650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).