methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate

C21H28N2O3 — CID 53388213

IUPACmethyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC1(C(N)=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H28N2O3/c1-26-19(24)18(12-13-5-3-2-4-6-13)23-21(20(22)25)16-8-14-7-15(10-16)11-17(21)9-14/h2-6,14-18,23H,7-12H2,1H3,(H2,22,25)/t14?,15?,16?,17?,18-,21?/m0/s1
InChIKeyJZGZXHCUAWMUAD-RSQNZQOJSA-N
MW356.47 g/mol
LogP2.04
Rot. Bonds6

About methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate (PubChem CID 53388213) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate
PubChem CID53388213
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC1(C(N)=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H28N2O3/c1-26-19(24)18(12-13-5-3-2-4-6-13)23-21(20(22)25)16-8-14-7-15(10-16)11-17(21)9-14/h2-6,14-18,23H,7-12H2,1H3,(H2,22,25)/t14?,15?,16?,17?,18-,21?/m0/s1
InChIKeyJZGZXHCUAWMUAD-RSQNZQOJSA-N
XLogP2.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
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
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 164674090
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-formamido-3-phenylpropanoate
CID 595529
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate (CID 53388213) is methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC1(C(N)=O)C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate?
The InChIKey is JZGZXHCUAWMUAD-RSQNZQOJSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-19(24)18(12-13-5-3-2-4-6-13)23-21(20(22)25)16-8-14-7-15(10-16)11-17(21)9-14/h2-6,14-18,23H,7-12H2,1H3,(H2,22,25)/t14?,15?,16?,17?,18-,21?/m0/s1.
What are the key properties of methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate has a molecular weight of 356.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 53388213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).