methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate

C22H29NO3 — CID 164685453

IUPACmethyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate
SMILESCOC(=O)[C@@H]([C@H](NC(C)=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO3/c1-14(24)23-20(18-6-4-3-5-7-18)19(21(25)26-2)22-11-15-8-16(12-22)10-17(9-15)13-22/h3-7,15-17,19-20H,8-13H2,1-2H3,(H,23,24)/t15?,16?,17?,19-,20-,22?/m1/s1
InChIKeyJVHLRIKZFJSIHK-XXYORIAFSA-N
MW355.48 g/mol
LogP3.87
Rot. Bonds5

About methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate

methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate (PubChem CID 164685453) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate
PubChem CID164685453
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namemethyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate
SMILESCOC(=O)[C@@H]([C@H](NC(C)=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO3/c1-14(24)23-20(18-6-4-3-5-7-18)19(21(25)26-2)22-11-15-8-16(12-22)10-17(9-15)13-22/h3-7,15-17,19-20H,8-13H2,1-2H3,(H,23,24)/t15?,16?,17?,19-,20-,22?/m1/s1
InChIKeyJVHLRIKZFJSIHK-XXYORIAFSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Peptidyl alpha-Ketoester, 1b
CID 24901428
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
3-[(1-Adamantylcarbonyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 5300001
Methyl 2-(adamantanylcarbonylamino)-3-phenylpropanoate
CID 466382
N-benzyladamantane-1-carboxamide
CID 3826889
methyl N-{[3-(4-methylphenyl)-1-adamantyl]carbonyl}alaninate
CID 3369429
N-(1-adamantylacetyl)phenylalanine
CID 2771100
N-[1-(4-methylphenyl)ethyl]-1-adamantanecarboxamide
CID 2964275
2-Oxo-2-[(2-phenylethyl)amino]ethyl 1-adamantanecarboxylate
CID 3404486
[(S)-1-((R)-1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid adamantan-2-yl ester
CID 44402056
2-(1-adamantyl)-N-benzylacetamide
CID 3560004

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate (CID 164685453) is methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate is COC(=O)[C@@H]([C@H](NC(C)=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate?
The InChIKey is JVHLRIKZFJSIHK-XXYORIAFSA-N. The full InChI is InChI=1S/C22H29NO3/c1-14(24)23-20(18-6-4-3-5-7-18)19(21(25)26-2)22-11-15-8-16(12-22)10-17(9-15)13-22/h3-7,15-17,19-20H,8-13H2,1-2H3,(H,23,24)/t15?,16?,17?,19-,20-,22?/m1/s1.
What are the key properties of methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate?
methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate has a molecular weight of 355.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-acetamido-2-(1-adamantyl)-3-phenylpropanoate is sourced from PubChem (CID 164685453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).