2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

C15H26N2O6 — CID 123294842

IUPAC2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCC(=O)O[C@@H]1C[C@@H](N)[C@@H](CC(=O)O)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O6/c1-8(18)22-12-7-10(16)9(6-13(19)20)5-11(12)17-14(21)23-15(2,3)4/h9-12H,5-7,16H2,1-4H3,(H,17,21)(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyJZEGKKXOPIMLNN-DDHJBXDOSA-N
MW330.38 g/mol
LogP1.02
Rot. Bonds4

About 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (PubChem CID 123294842) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
PubChem CID123294842
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCC(=O)O[C@@H]1C[C@@H](N)[C@@H](CC(=O)O)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O6/c1-8(18)22-12-7-10(16)9(6-13(19)20)5-11(12)17-14(21)23-15(2,3)4/h9-12H,5-7,16H2,1-4H3,(H,17,21)(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyJZEGKKXOPIMLNN-DDHJBXDOSA-N
XLogP1.02
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid with MolForge

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Related Compounds

(1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 146636334
[(1S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
CID 126664177
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetic acid
CID 34176591
[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 11065075
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[(1S,2R)-2-(2-oxoethyl)cyclopropyl]carbamate
CID 131849638
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]acetate
CID 85167368
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,4R)-4-amino-2-methoxycyclopentyl]carbamate
CID 143194113

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (CID 123294842) is 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is CC(=O)O[C@@H]1C[C@@H](N)[C@@H](CC(=O)O)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The InChIKey is JZEGKKXOPIMLNN-DDHJBXDOSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-8(18)22-12-7-10(16)9(6-13(19)20)5-11(12)17-14(21)23-15(2,3)4/h9-12H,5-7,16H2,1-4H3,(H,17,21)(H,19,20)/t9-,10-,11-,12-/m1/s1.
What are the key properties of 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid has a molecular weight of 330.38 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 123294842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).