(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine

C23H36N2O3 — CID 71411659

IUPAC(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H23N.C11H13NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h11-13H,1-10H2;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t;10-/m.0/s1
InChIKeyQMIHRZIDQZBWHV-CICJTZRQSA-N
MW388.55 g/mol
LogP4.06
Rot. Bonds6

About (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine

(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine (PubChem CID 71411659) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

Compound Name(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
PubChem CID71411659
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H23N.C11H13NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h11-13H,1-10H2;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t;10-/m.0/s1
InChIKeyQMIHRZIDQZBWHV-CICJTZRQSA-N
XLogP4.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid
CID 21140054
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
CID 89387929
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
CID 71352551
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
CID 943588
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924
(2R)-2-(cyclohexylsulfonylamino)-3-phenylpropanoic acid
CID 104901982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine?
The IUPAC name of (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine (CID 71411659) is (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine.
What is the SMILES notation for (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine?
The canonical SMILES for (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine?
The InChIKey is QMIHRZIDQZBWHV-CICJTZRQSA-N. The full InChI is InChI=1S/C12H23N.C11H13NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h11-13H,1-10H2;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t;10-/m.0/s1.
What are the key properties of (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine?
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine has a molecular weight of 388.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 71411659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).