(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C15H17F2NO4 — CID 129353954

IUPAC(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CC(F)(F)C1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H17F2NO4/c16-15(17)7-11(8-15)6-12(13(19)20)18-14(21)22-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyXLUKJIQGHUOCGC-LBPRGKRZSA-N
MW313.30 g/mol
LogP2.80
Rot. Bonds6

About (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 129353954) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID129353954
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CC(F)(F)C1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H17F2NO4/c16-15(17)7-11(8-15)6-12(13(19)20)18-14(21)22-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyXLUKJIQGHUOCGC-LBPRGKRZSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 171113834
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104889539
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 58363617
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 129353954) is (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CC1CC(F)(F)C1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is XLUKJIQGHUOCGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F2NO4/c16-15(17)7-11(8-15)6-12(13(19)20)18-14(21)22-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 313.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 129353954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).