(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid

C12H19F2NO3 — CID 114226158

IUPAC(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCC(F)(F)C1)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-3-7(2)9(11(17)18)15-10(16)8-4-5-12(13,14)6-8/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t7-,8?,9-/m0/s1
InChIKeyJAMWAXIISDINGE-SMOXQLQSSA-N
MW263.28 g/mol
LogP2.04
Rot. Bonds5

About (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid (PubChem CID 114226158) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
PubChem CID114226158
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCC(F)(F)C1)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-3-7(2)9(11(17)18)15-10(16)8-4-5-12(13,14)6-8/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t7-,8?,9-/m0/s1
InChIKeyJAMWAXIISDINGE-SMOXQLQSSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid
CID 106703216
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 119194354
2-[2-(cyclopentanecarbonylamino)propanoylamino]-3-methylpentanoic acid
CID 119212075
(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236
3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid
CID 119211845
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886
(2R)-4-amino-2-[(3,3-difluorocyclopentanecarbonyl)amino]-4-oxobutanoic acid
CID 114226244
(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40742726

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid (CID 114226158) is (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CCC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid?
The InChIKey is JAMWAXIISDINGE-SMOXQLQSSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-3-7(2)9(11(17)18)15-10(16)8-4-5-12(13,14)6-8/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t7-,8?,9-/m0/s1.
What are the key properties of (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid has a molecular weight of 263.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 114226158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).