2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide

C9H17F2N3O3S — CID 103770071

IUPAC2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)NCC(O)C(F)F
InChIInChI=1S/C9H17F2N3O3S/c1-18-3-2-5(14-9(12)17)8(16)13-4-6(15)7(10)11/h5-7,15H,2-4H2,1H3,(H,13,16)(H3,12,14,17)
InChIKeyUWBADTXFUZRWBN-UHFFFAOYSA-N
MW285.32 g/mol
LogP-0.48
Rot. Bonds8

About 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide (PubChem CID 103770071) has the molecular formula C9H17F2N3O3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide
PubChem CID103770071
Molecular FormulaC9H17F2N3O3S
Molecular Weight285.32 g/mol
Exact Mass285.10
IUPAC Name2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)NCC(O)C(F)F
InChIInChI=1S/C9H17F2N3O3S/c1-18-3-2-5(14-9(12)17)8(16)13-4-6(15)7(10)11/h5-7,15H,2-4H2,1H3,(H,13,16)(H3,12,14,17)
InChIKeyUWBADTXFUZRWBN-UHFFFAOYSA-N
XLogP-0.48
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide
CID 59253801
(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61165148
2-[[2-(Carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265059
2-(carbamoylamino)-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
CID 103726279
(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
CID 103795772
(2S)-2-amino-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide
CID 103796489
2-amino-4-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
CID 103827545
(2R)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
CID 105646109
(2R)-2-amino-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide
CID 105646387
(2R)-2-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-methylsulfanylbutanamide
CID 106176754
(2S)-2-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-methylsulfanylbutanamide
CID 106176901
(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide
CID 107479325

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide (CID 103770071) is 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)NCC(O)C(F)F.
What is the InChIKey of 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide?
The InChIKey is UWBADTXFUZRWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3O3S/c1-18-3-2-5(14-9(12)17)8(16)13-4-6(15)7(10)11/h5-7,15H,2-4H2,1H3,(H,13,16)(H3,12,14,17).
What are the key properties of 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide?
2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide has a molecular weight of 285.32 g/mol, XLogP of -0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 103770071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).