(3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

C13H24N2O3 — CID 59909386

IUPAC(3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)CN(C)C1CCCCC1
InChIInChI=1S/C13H24N2O3/c1-14-11(8-13(17)18)12(16)9-15(2)10-6-4-3-5-7-10/h10-11,14H,3-9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyTTZPXOPWYQLDMM-NSHDSACASA-N
MW256.35 g/mol
LogP0.88
Rot. Bonds7

About (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

(3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (PubChem CID 59909386) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
PubChem CID59909386
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)CN(C)C1CCCCC1
InChIInChI=1S/C13H24N2O3/c1-14-11(8-13(17)18)12(16)9-15(2)10-6-4-3-5-7-10/h10-11,14H,3-9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyTTZPXOPWYQLDMM-NSHDSACASA-N
XLogP0.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The IUPAC name of (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (CID 59909386) is (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is CN[C@@H](CC(=O)O)C(=O)CN(C)C1CCCCC1.
What is the InChIKey of (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The InChIKey is TTZPXOPWYQLDMM-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O3/c1-14-11(8-13(17)18)12(16)9-15(2)10-6-4-3-5-7-10/h10-11,14H,3-9H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
(3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is sourced from PubChem (CID 59909386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).