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

C11H17F2NO4 — CID 87371223

IUPAC(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid
SMILESCC[C@H](NCC(C=C(F)F)[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-3-8(11(17)18)14-5-7(4-9(12)13)6(2)10(15)16/h4,6-8,14H,3,5H2,1-2H3,(H,15,16)(H,17,18)/t6-,7?,8-/m0/s1
InChIKeyUVNCOUSDGFCYRU-PPSBICQBSA-N
MW265.26 g/mol
LogP1.56
Rot. Bonds8

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

(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid (PubChem CID 87371223) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid
PubChem CID87371223
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid
SMILESCC[C@H](NCC(C=C(F)F)[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-3-8(11(17)18)14-5-7(4-9(12)13)6(2)10(15)16/h4,6-8,14H,3,5H2,1-2H3,(H,15,16)(H,17,18)/t6-,7?,8-/m0/s1
InChIKeyUVNCOUSDGFCYRU-PPSBICQBSA-N
XLogP1.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid?
The IUPAC name of (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid (CID 87371223) is (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid.
What is the SMILES notation for (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid?
The canonical SMILES for (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid is CC[C@H](NCC(C=C(F)F)[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid?
The InChIKey is UVNCOUSDGFCYRU-PPSBICQBSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-3-8(11(17)18)14-5-7(4-9(12)13)6(2)10(15)16/h4,6-8,14H,3,5H2,1-2H3,(H,15,16)(H,17,18)/t6-,7?,8-/m0/s1.
What are the key properties of (2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid?
(2S)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-5,5-difluoro-2-methylpent-4-enoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.56, 8 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]-5,5-difluoro-2-methylpent-4-enoic acid is sourced from PubChem (CID 87371223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).