methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate

C21H27NO3 — CID 7079957

IUPACmethyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)19(23)22-18(20(24)25-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,18H,7-12H2,1-2H3,(H,22,23)/t14?,15?,16?,18-,21?/m1/s1
InChIKeyHYDKQMQUYFELJY-DIKOGFFKSA-N
MW341.45 g/mol
LogP3.48
Rot. Bonds4

About methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate

methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate (PubChem CID 7079957) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
PubChem CID7079957
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)19(23)22-18(20(24)25-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,18H,7-12H2,1-2H3,(H,22,23)/t14?,15?,16?,18-,21?/m1/s1
InChIKeyHYDKQMQUYFELJY-DIKOGFFKSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 4017975
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 7065662
methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
CID 7065665
methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate
CID 2882583
N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide
CID 2953480
methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055
N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide
CID 7233112
2-(1-adamantyl)-2-benzamidoacetic acid
CID 2835966
2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
CID 2834333
methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate
CID 7233068
methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 2835991

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate (CID 7079957) is methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is HYDKQMQUYFELJY-DIKOGFFKSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)19(23)22-18(20(24)25-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,18H,7-12H2,1-2H3,(H,22,23)/t14?,15?,16?,18-,21?/m1/s1.
What are the key properties of methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate?
methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 341.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 7079957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).