2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid

C17H24N2O4 — CID 66563958

IUPAC2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O4/c1-19(11-16(20)21)15-9-7-14(8-10-15)18-17(22)23-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyMECWROBWYIWUOB-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.24
Rot. Bonds6

About 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid

2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid (PubChem CID 66563958) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
PubChem CID66563958
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O4/c1-19(11-16(20)21)15-9-7-14(8-10-15)18-17(22)23-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyMECWROBWYIWUOB-UHFFFAOYSA-N
XLogP2.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
CID 77143795
benzyl N-[4-[ethyl(2-hydroxyethyl)amino]cyclohexyl]carbamate
CID 66564308
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate
CID 167193874
benzyl N-[4-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 66564369
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid (CID 66563958) is 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid is CN(CC(=O)O)C1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid?
The InChIKey is MECWROBWYIWUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-19(11-16(20)21)15-9-7-14(8-10-15)18-17(22)23-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid?
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 66563958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).