2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid

C17H24N2O4 — CID 96554081

IUPAC2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H]1CCCC[C@H]1NCC(=O)O
InChIInChI=1S/C17H24N2O4/c1-19(17(22)23-12-13-7-3-2-4-8-13)15-10-6-5-9-14(15)18-11-16(20)21/h2-4,7-8,14-15,18H,5-6,9-12H2,1H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyBBCAOOTWYZVDKY-HUUCEWRRSA-N
MW320.39 g/mol
LogP2.24
Rot. Bonds6

About 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid

2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid (PubChem CID 96554081) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
PubChem CID96554081
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H]1CCCC[C@H]1NCC(=O)O
InChIInChI=1S/C17H24N2O4/c1-19(17(22)23-12-13-7-3-2-4-8-13)15-10-6-5-9-14(15)18-11-16(20)21/h2-4,7-8,14-15,18H,5-6,9-12H2,1H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyBBCAOOTWYZVDKY-HUUCEWRRSA-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

2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
2-[[(1R,2R)-2-[acetyl(methyl)amino]cyclohexyl]amino]acetic acid
CID 96554681
2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
CID 66567293
benzyl N-ethyl-N-[(1S,2S)-2-(2-hydroxyethylamino)cyclohexyl]carbamate
CID 96553859
benzyl N-ethyl-N-[2-(methylamino)cyclohexyl]carbamate
CID 66569376
2-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]acetic acid
CID 96885494
benzyl N-[(1S,2S)-2-(2-hydroxyethylamino)cyclohexyl]-N-propan-2-ylcarbamate
CID 96553870
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate
CID 90917833
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
benzyl N-(3-aminocyclohexyl)-N-methylcarbamate
CID 138114146

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid (CID 96554081) is 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid is CN(C(=O)OCc1ccccc1)[C@@H]1CCCC[C@H]1NCC(=O)O.
What is the InChIKey of 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid?
The InChIKey is BBCAOOTWYZVDKY-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-19(17(22)23-12-13-7-3-2-4-8-13)15-10-6-5-9-14(15)18-11-16(20)21/h2-4,7-8,14-15,18H,5-6,9-12H2,1H3,(H,20,21)/t14-,15-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid?
2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]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-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 96554081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).