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

C10H15F2NO4 — CID 87372883

IUPAC3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid
SMILESCC[C@H](NCC(C=C(F)F)CC(=O)O)C(=O)O
InChIInChI=1S/C10H15F2NO4/c1-2-7(10(16)17)13-5-6(3-8(11)12)4-9(14)15/h3,6-7,13H,2,4-5H2,1H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeyYEETVISQAGAZAN-MLWJPKLSSA-N
MW251.23 g/mol
LogP1.31
Rot. Bonds8

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

3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid (PubChem CID 87372883) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid.

Molecular Properties

Compound Name3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid
PubChem CID87372883
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid
SMILESCC[C@H](NCC(C=C(F)F)CC(=O)O)C(=O)O
InChIInChI=1S/C10H15F2NO4/c1-2-7(10(16)17)13-5-6(3-8(11)12)4-9(14)15/h3,6-7,13H,2,4-5H2,1H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeyYEETVISQAGAZAN-MLWJPKLSSA-N
XLogP1.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid?
The IUPAC name of 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid (CID 87372883) is 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid.
What is the SMILES notation for 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid?
The canonical SMILES for 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid is CC[C@H](NCC(C=C(F)F)CC(=O)O)C(=O)O.
What is the InChIKey of 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid?
The InChIKey is YEETVISQAGAZAN-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H15F2NO4/c1-2-7(10(16)17)13-5-6(3-8(11)12)4-9(14)15/h3,6-7,13H,2,4-5H2,1H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1.
What are the key properties of 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid?
3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid has a molecular weight of 251.23 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoropent-4-enoic acid is sourced from PubChem (CID 87372883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).