[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

C23H30N2O4 — CID 8888484

IUPAC[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C23H30N2O4/c1-15(21(27)29-14-20(26)25(2)19-6-4-3-5-7-19)24-22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h3-7,15-18H,8-14H2,1-2H3,(H,24,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyMPVIBNKWXRDTJH-SCUMNGBJSA-N
MW398.50 g/mol
LogP2.91
Rot. Bonds6

About [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888484) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888484
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C23H30N2O4/c1-15(21(27)29-14-20(26)25(2)19-6-4-3-5-7-19)24-22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h3-7,15-18H,8-14H2,1-2H3,(H,24,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyMPVIBNKWXRDTJH-SCUMNGBJSA-N
XLogP2.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888609
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
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 30664132
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888846
[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617162
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888670
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888721
2-(cyclopropylmethylamino)-N-methyl-N-phenylacetamide
CID 60842442
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888724
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888484) is [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)N(C)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is MPVIBNKWXRDTJH-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(21(27)29-14-20(26)25(2)19-6-4-3-5-7-19)24-22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h3-7,15-18H,8-14H2,1-2H3,(H,24,28)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 398.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).