2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid

C18H32N2O6 — CID 11959209

IUPAC2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
SMILESCC(C)C(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)(C)N
InChIInChI=1S/C18H32N2O6/c1-12(2)14(25-15(23)17(3,4)19)26-16(24)20-11-18(10-13(21)22)8-6-5-7-9-18/h12,14H,5-11,19H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyNVIKLSBIGABKDR-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.40
Rot. Bonds8

About 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 11959209) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID11959209
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
SMILESCC(C)C(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)(C)N
InChIInChI=1S/C18H32N2O6/c1-12(2)14(25-15(23)17(3,4)19)26-16(24)20-11-18(10-13(21)22)8-6-5-7-9-18/h12,14H,5-11,19H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyNVIKLSBIGABKDR-UHFFFAOYSA-N
XLogP2.40
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959210
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 90049732
2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 10132201
2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid
CID 69331188
(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 90738461
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338
trimethylsilyl 2-[1-[[(1-chloro-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetate
CID 69331057
2-[1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81161542
trimethylsilyl 2-[1-[(1-chloroethoxycarbonylamino)methyl]cyclohexyl]acetate
CID 69331107
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10271751

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid (CID 11959209) is 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid is CC(C)C(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)(C)N.
What is the InChIKey of 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is NVIKLSBIGABKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-12(2)14(25-15(23)17(3,4)19)26-16(24)20-11-18(10-13(21)22)8-6-5-7-9-18/h12,14H,5-11,19H2,1-4H3,(H,20,24)(H,21,22).
What are the key properties of 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 372.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 11959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).