(2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid

C18H28N2O2 — CID 129469330

IUPAC(2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid
SMILESCC(C)C[C@H](CN[C@H]1CCC[C@H](c2cccnc2)C1)C(=O)O
InChIInChI=1S/C18H28N2O2/c1-13(2)9-16(18(21)22)12-20-17-7-3-5-14(10-17)15-6-4-8-19-11-15/h4,6,8,11,13-14,16-17,20H,3,5,7,9-10,12H2,1-2H3,(H,21,22)/t14-,16+,17-/m0/s1
InChIKeyZPWNZKWCNTUBRC-UAGQMJEPSA-N
MW304.43 g/mol
LogP3.44
Rot. Bonds7

About (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid

(2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid (PubChem CID 129469330) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid
PubChem CID129469330
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid
SMILESCC(C)C[C@H](CN[C@H]1CCC[C@H](c2cccnc2)C1)C(=O)O
InChIInChI=1S/C18H28N2O2/c1-13(2)9-16(18(21)22)12-20-17-7-3-5-14(10-17)15-6-4-8-19-11-15/h4,6,8,11,13-14,16-17,20H,3,5,7,9-10,12H2,1-2H3,(H,21,22)/t14-,16+,17-/m0/s1
InChIKeyZPWNZKWCNTUBRC-UAGQMJEPSA-N
XLogP3.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

trans-(1R,3R)-3-pyridin-3-ylcyclohexan-1-ol
CID 67133890
2-[[4-methyl-1-oxo-1-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid
CID 174424465
2-[[(2-cyclopropylcyclopentyl)amino]methyl]-4-methylpentanoic acid
CID 122127965
2-[[(2-cyclopropylpyrimidin-5-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128204
4-methyl-2-(2-pyridin-3-ylethyl)pentanoic acid
CID 79425331
2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
CID 122127968
4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid
CID 122127811
4-methyl-2-[(spiro[2.5]octan-6-ylamino)methyl]pentanoic acid
CID 122128027
4-methyl-2-[[(4-pyridin-3-yloxybenzoyl)amino]methyl]pentanoic acid
CID 120528640
N-[(1R,3R)-3-phenylcyclohexyl]acetamide
CID 102139469
2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 120528545
N-(3-pyridin-3-ylcyclobutyl)prop-2-enamide
CID 166416193

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid (CID 129469330) is (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid is CC(C)C[C@H](CN[C@H]1CCC[C@H](c2cccnc2)C1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid?
The InChIKey is ZPWNZKWCNTUBRC-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)9-16(18(21)22)12-20-17-7-3-5-14(10-17)15-6-4-8-19-11-15/h4,6,8,11,13-14,16-17,20H,3,5,7,9-10,12H2,1-2H3,(H,21,22)/t14-,16+,17-/m0/s1.
What are the key properties of (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid?
(2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid has a molecular weight of 304.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 129469330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).