(2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid

C14H27NO2 — CID 54294030

IUPAC(2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)CC1CCCCC1
InChIInChI=1S/C14H27NO2/c1-11(2)9-13(14(16)17)15(3)10-12-7-5-4-6-8-12/h11-13H,4-10H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyRZNDZGOGHYPFGZ-ZDUSSCGKSA-N
MW241.37 g/mol
LogP3.00
Rot. Bonds6

About (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid

(2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid (PubChem CID 54294030) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid
PubChem CID54294030
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)CC1CCCCC1
InChIInChI=1S/C14H27NO2/c1-11(2)9-13(14(16)17)15(3)10-12-7-5-4-6-8-12/h11-13H,4-10H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyRZNDZGOGHYPFGZ-ZDUSSCGKSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid (CID 54294030) is (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)CC1CCCCC1.
What is the InChIKey of (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid?
The InChIKey is RZNDZGOGHYPFGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(2)9-13(14(16)17)15(3)10-12-7-5-4-6-8-12/h11-13H,4-10H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid?
(2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 54294030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).