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

C9H16F2N2O4 — CID 107481778

IUPAC(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O4/c1-2-6(8(15)16)12-9(17)13(3-4-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)/t6-/m0/s1
InChIKeyYQTGQPYDEHPQCY-LURJTMIESA-N
MW254.23 g/mol
LogP0.12
Rot. Bonds7

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

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid (PubChem CID 107481778) has the molecular formula C9H16F2N2O4 and a molecular weight of 254.23 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
PubChem CID107481778
Molecular FormulaC9H16F2N2O4
Molecular Weight254.23 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O4/c1-2-6(8(15)16)12-9(17)13(3-4-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)/t6-/m0/s1
InChIKeyYQTGQPYDEHPQCY-LURJTMIESA-N
XLogP0.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
(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
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 107481824
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid
CID 107481648
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954
2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976504
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826443
2-[[butyl(2-hydroxyethyl)carbamoyl]amino]pentanedioic acid
CID 61447464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid (CID 107481778) is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid is CC[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]butanoic acid?
The InChIKey is YQTGQPYDEHPQCY-LURJTMIESA-N. The full InChI is InChI=1S/C9H16F2N2O4/c1-2-6(8(15)16)12-9(17)13(3-4-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid has a molecular weight of 254.23 g/mol, XLogP of 0.12, 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]butanoic acid is sourced from PubChem (CID 107481778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).