(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid

C9H13F2NO4S — CID 167733808

IUPAC(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)N[C@@H](CCSC(F)F)C(=O)O
InChIInChI=1S/C9H13F2NO4S/c1-2-4-16-9(15)12-6(7(13)14)3-5-17-8(10)11/h2,6,8H,1,3-5H2,(H,12,15)(H,13,14)/t6-/m0/s1
InChIKeyUOOYEGRGPKUELV-LURJTMIESA-N
MW269.27 g/mol
LogP1.70
Rot. Bonds8

About (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid

(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid (PubChem CID 167733808) has the molecular formula C9H13F2NO4S and a molecular weight of 269.27 g/mol. Its IUPAC name is (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
PubChem CID167733808
Molecular FormulaC9H13F2NO4S
Molecular Weight269.27 g/mol
Exact Mass269.05
IUPAC Name(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)N[C@@H](CCSC(F)F)C(=O)O
InChIInChI=1S/C9H13F2NO4S/c1-2-4-16-9(15)12-6(7(13)14)3-5-17-8(10)11/h2,6,8H,1,3-5H2,(H,12,15)(H,13,14)/t6-/m0/s1
InChIKeyUOOYEGRGPKUELV-LURJTMIESA-N
XLogP1.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid
CID 167736120
(2S)-2-(pent-4-enoxycarbonylamino)pentanoic acid
CID 59617618
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
4-(difluoromethylsulfanyl)-2-methylbutanoic acid
CID 20699595
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate
CID 90899795

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid (CID 167733808) is (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid is C=CCOC(=O)N[C@@H](CCSC(F)F)C(=O)O.
What is the InChIKey of (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid?
The InChIKey is UOOYEGRGPKUELV-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F2NO4S/c1-2-4-16-9(15)12-6(7(13)14)3-5-17-8(10)11/h2,6,8H,1,3-5H2,(H,12,15)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid?
(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 167733808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).