(2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid

C9H13F2NO4 — CID 103925682

IUPAC(2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(F)(F)C1(O)CCC1)C(=O)O
InChIInChI=1S/C9H13F2NO4/c1-5(6(13)14)12-7(15)9(10,11)8(16)3-2-4-8/h5,16H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyYMMTZTNVSFVKBX-YFKPBYRVSA-N
MW237.20 g/mol
LogP0.13
Rot. Bonds4

About (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid

(2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid (PubChem CID 103925682) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid
PubChem CID103925682
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name(2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(F)(F)C1(O)CCC1)C(=O)O
InChIInChI=1S/C9H13F2NO4/c1-5(6(13)14)12-7(15)9(10,11)8(16)3-2-4-8/h5,16H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyYMMTZTNVSFVKBX-YFKPBYRVSA-N
XLogP0.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid (CID 103925682) is (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid is C[C@H](NC(=O)C(F)(F)C1(O)CCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid?
The InChIKey is YMMTZTNVSFVKBX-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-5(6(13)14)12-7(15)9(10,11)8(16)3-2-4-8/h5,16H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid?
(2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid has a molecular weight of 237.20 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 103925682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).