3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

C17H28F2N2O4 — CID 59990549

IUPAC3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILESCC(C)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C17H28F2N2O4/c1-10(2)20-13(8-11-6-4-3-5-7-11)16(23)21-12(9-14(18)19)15(22)17(24)25/h10-14,20H,3-9H2,1-2H3,(H,21,23)(H,24,25)/t12?,13-/m0/s1
InChIKeyUCUWYKIYAWTSRQ-ABLWVSNPSA-N
MW362.42 g/mol
LogP2.12
Rot. Bonds10

About 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (PubChem CID 59990549) has the molecular formula C17H28F2N2O4 and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
PubChem CID59990549
Molecular FormulaC17H28F2N2O4
Molecular Weight362.42 g/mol
Exact Mass362.20
IUPAC Name3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILESCC(C)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C17H28F2N2O4/c1-10(2)20-13(8-11-6-4-3-5-7-11)16(23)21-12(9-14(18)19)15(22)17(24)25/h10-14,20H,3-9H2,1-2H3,(H,21,23)(H,24,25)/t12?,13-/m0/s1
InChIKeyUCUWYKIYAWTSRQ-ABLWVSNPSA-N
XLogP2.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (CID 59990549) is 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is CC(C)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)O.
What is the InChIKey of 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The InChIKey is UCUWYKIYAWTSRQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H28F2N2O4/c1-10(2)20-13(8-11-6-4-3-5-7-11)16(23)21-12(9-14(18)19)15(22)17(24)25/h10-14,20H,3-9H2,1-2H3,(H,21,23)(H,24,25)/t12?,13-/m0/s1.
What are the key properties of 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid has a molecular weight of 362.42 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-cyclohexyl-2-(propan-2-ylamino)propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is sourced from PubChem (CID 59990549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).