methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate

C23H31NO3 — CID 164674090

IUPACmethyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C23H31NO3/c1-21-10-17-11-22(2,13-21)15-23(12-17,14-21)20(26)24-18(19(25)27-3)9-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3,(H,24,26)/t17?,18-,21?,22?,23?/m1/s1
InChIKeyPQYAJZDFSBCALA-ITNDEGMYSA-N
MW369.51 g/mol
LogP3.88
Rot. Bonds5

About methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate

methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate (PubChem CID 164674090) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
PubChem CID164674090
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Namemethyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C23H31NO3/c1-21-10-17-11-22(2,13-21)15-23(12-17,14-21)20(26)24-18(19(25)27-3)9-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3,(H,24,26)/t17?,18-,21?,22?,23?/m1/s1
InChIKeyPQYAJZDFSBCALA-ITNDEGMYSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid
CID 164674091
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide
CID 112759840
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpiperidine-4-carboxamide
CID 74240515
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
methyl 2-[(2,2-diphenylcyclopropanecarbonyl)amino]-3-phenylpropanoate
CID 67989155
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate
CID 15342592
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate (CID 164674090) is methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is PQYAJZDFSBCALA-ITNDEGMYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-21-10-17-11-22(2,13-21)15-23(12-17,14-21)20(26)24-18(19(25)27-3)9-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3,(H,24,26)/t17?,18-,21?,22?,23?/m1/s1.
What are the key properties of methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate?
methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 369.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 164674090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).