(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate

C19H29NO2 — CID 13145502

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate
SMILESCC1CCC(C(C)C)C(OC(=O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C19H29NO2/c1-13(2)16-10-9-14(3)11-18(16)22-19(21)17(20)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12,20H2,1-3H3/t14?,16?,17-,18?/m0/s1
InChIKeyZLLWKHXVYCYMAF-QVNWPQDDSA-N
MW303.45 g/mol
LogP3.56
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate

(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate (PubChem CID 13145502) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate
PubChem CID13145502
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate
SMILESCC1CCC(C(C)C)C(OC(=O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C19H29NO2/c1-13(2)16-10-9-14(3)11-18(16)22-19(21)17(20)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12,20H2,1-3H3/t14?,16?,17-,18?/m0/s1
InChIKeyZLLWKHXVYCYMAF-QVNWPQDDSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate (CID 13145502) is (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate is CC1CCC(C(C)C)C(OC(=O)[C@@H](N)Cc2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate?
The InChIKey is ZLLWKHXVYCYMAF-QVNWPQDDSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13(2)16-10-9-14(3)11-18(16)22-19(21)17(20)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12,20H2,1-3H3/t14?,16?,17-,18?/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate?
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate has a molecular weight of 303.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 13145502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).