(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate

C22H29NO3 — CID 8888613

IUPAC(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCc1ccc(COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO3/c1-14-3-5-16(6-4-14)13-26-20(24)15(2)23-21(25)22-10-17-7-18(11-22)9-19(8-17)12-22/h3-6,15,17-19H,7-13H2,1-2H3,(H,23,25)/t15-,17?,18?,19?,22?/m0/s1
InChIKeyYQCKHUAQBLQHOV-PFAOJVKKSA-N
MW355.48 g/mol
LogP3.76
Rot. Bonds5

About (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate

(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888613) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888613
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCc1ccc(COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO3/c1-14-3-5-16(6-4-14)13-26-20(24)15(2)23-21(25)22-10-17-7-18(11-22)9-19(8-17)12-22/h3-6,15,17-19H,7-13H2,1-2H3,(H,23,25)/t15-,17?,18?,19?,22?/m0/s1
InChIKeyYQCKHUAQBLQHOV-PFAOJVKKSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888685
N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 5229641
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888609
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888752
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888484
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888880
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888670
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888846
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7090487
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888613) is (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate is Cc1ccc(COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is YQCKHUAQBLQHOV-PFAOJVKKSA-N. The full InChI is InChI=1S/C22H29NO3/c1-14-3-5-16(6-4-14)13-26-20(24)15(2)23-21(25)22-10-17-7-18(11-22)9-19(8-17)12-22/h3-6,15,17-19H,7-13H2,1-2H3,(H,23,25)/t15-,17?,18?,19?,22?/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 355.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).