(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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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).