2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid

C20H29NO4 — CID 103695963

IUPAC2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid
SMILESCC1CCCC(C(C(=O)O)N(C(=O)OCc2ccccc2)C(C)C)C1
InChIInChI=1S/C20H29NO4/c1-14(2)21(20(24)25-13-16-9-5-4-6-10-16)18(19(22)23)17-11-7-8-15(3)12-17/h4-6,9-10,14-15,17-18H,7-8,11-13H2,1-3H3,(H,22,23)
InChIKeyZPZBHODJQUVINR-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.31
Rot. Bonds6

About 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid

2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid (PubChem CID 103695963) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid
PubChem CID103695963
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid
SMILESCC1CCCC(C(C(=O)O)N(C(=O)OCc2ccccc2)C(C)C)C1
InChIInChI=1S/C20H29NO4/c1-14(2)21(20(24)25-13-16-9-5-4-6-10-16)18(19(22)23)17-11-7-8-15(3)12-17/h4-6,9-10,14-15,17-18H,7-8,11-13H2,1-3H3,(H,22,23)
InChIKeyZPZBHODJQUVINR-UHFFFAOYSA-N
XLogP4.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103695947
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
CID 163373377
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
2-[methyl(phenylmethoxycarbonyl)amino]-2-(oxolan-2-yl)acetic acid
CID 82839614
benzyl N-[(3R)-piperidin-3-yl]-N-propan-2-ylcarbamate
CID 66569385
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid (CID 103695963) is 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid is CC1CCCC(C(C(=O)O)N(C(=O)OCc2ccccc2)C(C)C)C1.
What is the InChIKey of 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid?
The InChIKey is ZPZBHODJQUVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14(2)21(20(24)25-13-16-9-5-4-6-10-16)18(19(22)23)17-11-7-8-15(3)12-17/h4-6,9-10,14-15,17-18H,7-8,11-13H2,1-3H3,(H,22,23).
What are the key properties of 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid?
2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 103695963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).