methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate

C21H27NO3 — CID 7116346

IUPACmethyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c1-25-19(23)18(10-14-5-3-2-4-6-14)22-20(24)21-11-15-7-16(12-21)9-17(8-15)13-21/h2-6,15-18H,7-13H2,1H3,(H,22,24)/t15?,16?,17?,18-,21?/m0/s1
InChIKeyZJZIVDCVOLKKFB-QQABJKMWSA-N
MW341.45 g/mol
LogP3.10
Rot. Bonds5

About methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate

methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate (PubChem CID 7116346) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
PubChem CID7116346
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c1-25-19(23)18(10-14-5-3-2-4-6-14)22-20(24)21-11-15-7-16(12-21)9-17(8-15)13-21/h2-6,15-18H,7-13H2,1H3,(H,22,24)/t15?,16?,17?,18-,21?/m0/s1
InChIKeyZJZIVDCVOLKKFB-QQABJKMWSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 164674090
[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 9322762
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 48735749
methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate
CID 53388213
N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide
CID 157351896
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265
methyl 2-[(2,2-diphenylcyclopropanecarbonyl)amino]-3-phenylpropanoate
CID 67989155
N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 124628943
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate (CID 7116346) is methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate?
The InChIKey is ZJZIVDCVOLKKFB-QQABJKMWSA-N. The full InChI is InChI=1S/C21H27NO3/c1-25-19(23)18(10-14-5-3-2-4-6-14)22-20(24)21-11-15-7-16(12-21)9-17(8-15)13-21/h2-6,15-18H,7-13H2,1H3,(H,22,24)/t15?,16?,17?,18-,21?/m0/s1.
What are the key properties of methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate?
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate has a molecular weight of 341.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 7116346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).