(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid

C12H19F2NO4 — CID 87373394

IUPAC(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid
SMILESCC[C@H](NCC(C=C(F)F)[C@H](CC)C(=O)O)C(=O)O
InChIInChI=1S/C12H19F2NO4/c1-3-8(11(16)17)7(5-10(13)14)6-15-9(4-2)12(18)19/h5,7-9,15H,3-4,6H2,1-2H3,(H,16,17)(H,18,19)/t7?,8-,9-/m0/s1
InChIKeyLQVLISOSKBUALA-NPPUSCPJSA-N
MW279.28 g/mol
LogP1.95
Rot. Bonds9

About (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid

(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid (PubChem CID 87373394) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid.

Molecular Properties

Compound Name(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid
PubChem CID87373394
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid
SMILESCC[C@H](NCC(C=C(F)F)[C@H](CC)C(=O)O)C(=O)O
InChIInChI=1S/C12H19F2NO4/c1-3-8(11(16)17)7(5-10(13)14)6-15-9(4-2)12(18)19/h5,7-9,15H,3-4,6H2,1-2H3,(H,16,17)(H,18,19)/t7?,8-,9-/m0/s1
InChIKeyLQVLISOSKBUALA-NPPUSCPJSA-N
XLogP1.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid?
The IUPAC name of (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid (CID 87373394) is (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid.
What is the SMILES notation for (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid?
The canonical SMILES for (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid is CC[C@H](NCC(C=C(F)F)[C@H](CC)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid?
The InChIKey is LQVLISOSKBUALA-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-3-8(11(16)17)7(5-10(13)14)6-15-9(4-2)12(18)19/h5,7-9,15H,3-4,6H2,1-2H3,(H,16,17)(H,18,19)/t7?,8-,9-/m0/s1.
What are the key properties of (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid?
(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid has a molecular weight of 279.28 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-ethyl-5,5-difluoropent-4-enoic acid is sourced from PubChem (CID 87373394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).