(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid

C19H29NO2 — CID 69148390

IUPAC(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
SMILESCC1CCC(C(C)C)C(N[C@@H](Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H29NO2/c1-13(2)16-10-9-14(3)11-17(16)20-18(19(21)22)12-15-7-5-4-6-8-15/h4-8,13-14,16-18,20H,9-12H2,1-3H3,(H,21,22)/t14?,16?,17?,18-/m0/s1
InChIKeyJMKZKDOAUZBLOF-TVJOAGDJSA-N
MW303.45 g/mol
LogP3.73
Rot. Bonds6

About (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid

(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid (PubChem CID 69148390) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
PubChem CID69148390
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
SMILESCC1CCC(C(C)C)C(N[C@@H](Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H29NO2/c1-13(2)16-10-9-14(3)11-17(16)20-18(19(21)22)12-15-7-5-4-6-8-15/h4-8,13-14,16-18,20H,9-12H2,1-3H3,(H,21,22)/t14?,16?,17?,18-/m0/s1
InChIKeyJMKZKDOAUZBLOF-TVJOAGDJSA-N
XLogP3.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-methyl-N-[(2S)-1-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 22849622
N-benzyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 2728111
(2S)-1-N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylpropane-1,2-diamine
CID 66573625
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 122037958
N-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenylmethoxyacetamide
CID 55763891
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
5-methyl-N-[(1R)-1-phenylethyl]-2-propan-2-ylcyclohexan-1-amine
CID 81350586
2-amino-N-[4-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-oxo-1-phenylbutan-2-yl]acetamide
CID 139483101
N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbenzamide
CID 126621339
5-methyl-N-phenylmethoxy-2-propan-2-ylcyclohexan-1-amine
CID 82708859
(2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid
CID 122037832
N-[1-(4-fluorophenyl)propan-2-yl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 63462584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid (CID 69148390) is (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid is CC1CCC(C(C)C)C(N[C@@H](Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid?
The InChIKey is JMKZKDOAUZBLOF-TVJOAGDJSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13(2)16-10-9-14(3)11-17(16)20-18(19(21)22)12-15-7-5-4-6-8-15/h4-8,13-14,16-18,20H,9-12H2,1-3H3,(H,21,22)/t14?,16?,17?,18-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid has a molecular weight of 303.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69148390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).