[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate

C24H32N2O4 — CID 8888685

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H32N2O4/c1-14-4-6-20(7-5-14)26-21(27)16(3)30-22(28)15(2)25-23(29)24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,15-19H,8-13H2,1-3H3,(H,25,29)(H,26,27)/t15-,16-,17?,18?,19?,24?/m0/s1
InChIKeyXGCHJTDJIJCAJX-WAWSTRMLSA-N
MW412.53 g/mol
LogP3.59
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888685) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888685
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H32N2O4/c1-14-4-6-20(7-5-14)26-21(27)16(3)30-22(28)15(2)25-23(29)24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,15-19H,8-13H2,1-3H3,(H,25,29)(H,26,27)/t15-,16-,17?,18?,19?,24?/m0/s1
InChIKeyXGCHJTDJIJCAJX-WAWSTRMLSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate with MolForge

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Related Compounds

N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 5229641
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
N-[(2R)-1-(4-iodoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 29404544
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9260626
(3S,6R)-N-(4-methylphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 762997
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190763
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888685) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is XGCHJTDJIJCAJX-WAWSTRMLSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-14-4-6-20(7-5-14)26-21(27)16(3)30-22(28)15(2)25-23(29)24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,15-19H,8-13H2,1-3H3,(H,25,29)(H,26,27)/t15-,16-,17?,18?,19?,24?/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 412.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).