N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid

C21H33N3O4S — CID 133126775

IUPACN-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H23N.C9H10N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(9(12)13)10-16-8-5-3-2-4-7(8)11(14)15/h11-13H,1-10H2;2-6,10H,1H3,(H,12,13)/t;6-/m.1/s1
InChIKeyLGTGUPPUIQQLBP-FCXZQVPUSA-N
MW423.58 g/mol
LogP4.91
Rot. Bonds7

About N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid

N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid (PubChem CID 133126775) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
PubChem CID133126775
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H23N.C9H10N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(9(12)13)10-16-8-5-3-2-4-7(8)11(14)15/h11-13H,1-10H2;2-6,10H,1H3,(H,12,13)/t;6-/m.1/s1
InChIKeyLGTGUPPUIQQLBP-FCXZQVPUSA-N
XLogP4.91
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexylcyclohexanamine;2-nitrophenol
CID 14647254
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
CID 134990739
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 87823456
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid
CID 144522687
(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
CID 90927012
2-[cyclohexyl(methyl)amino]-2-(2-nitrophenyl)acetic acid
CID 84749144
2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid
CID 24971638

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid (CID 133126775) is N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid is C1CCC(NC2CCCCC2)CC1.C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid?
The InChIKey is LGTGUPPUIQQLBP-FCXZQVPUSA-N. The full InChI is InChI=1S/C12H23N.C9H10N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(9(12)13)10-16-8-5-3-2-4-7(8)11(14)15/h11-13H,1-10H2;2-6,10H,1H3,(H,12,13)/t;6-/m.1/s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid?
N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid has a molecular weight of 423.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid is sourced from PubChem (CID 133126775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).