(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid

C19H27N3O8S — CID 134837048

IUPAC(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCC([C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O)CC1
InChIInChI=1S/C19H27N3O8S/c1-19(2,3)30-18(25)20-13-6-4-12(5-7-13)16(17(23)24)21-31(28,29)15-10-8-14(9-11-15)22(26)27/h8-13,16,21H,4-7H2,1-3H3,(H,20,25)(H,23,24)/t12?,13?,16-/m1/s1
InChIKeyYOMCRKMLRWFHBO-SEEARECTSA-N
MW457.51 g/mol
LogP2.41
Rot. Bonds7

About (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid

(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 134837048) has the molecular formula C19H27N3O8S and a molecular weight of 457.51 g/mol. Its IUPAC name is (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
PubChem CID134837048
Molecular FormulaC19H27N3O8S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCC([C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O)CC1
InChIInChI=1S/C19H27N3O8S/c1-19(2,3)30-18(25)20-13-6-4-12(5-7-13)16(17(23)24)21-31(28,29)15-10-8-14(9-11-15)22(26)27/h8-13,16,21H,4-7H2,1-3H3,(H,20,25)(H,23,24)/t12?,13?,16-/m1/s1
InChIKeyYOMCRKMLRWFHBO-SEEARECTSA-N
XLogP2.41
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid (CID 134837048) is (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid is CC(C)(C)OC(=O)NC1CCC([C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is YOMCRKMLRWFHBO-SEEARECTSA-N. The full InChI is InChI=1S/C19H27N3O8S/c1-19(2,3)30-18(25)20-13-6-4-12(5-7-13)16(17(23)24)21-31(28,29)15-10-8-14(9-11-15)22(26)27/h8-13,16,21H,4-7H2,1-3H3,(H,20,25)(H,23,24)/t12?,13?,16-/m1/s1.
What are the key properties of (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid?
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid has a molecular weight of 457.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 134837048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).