(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid

C19H26N2O6S — CID 18656147

IUPAC(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(SOCCC[C@@](N)(C(=O)O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C19H26N2O6S/c1-13-8-9-15(21(25)26)16(12-13)28-27-11-5-10-19(20,18(23)24)17(22)14-6-3-2-4-7-14/h8-9,12,14H,2-7,10-11,20H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyBFKIACGCXUIFSE-IBGZPJMESA-N
MW410.49 g/mol
LogP3.64
Rot. Bonds10

About (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid

(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid (PubChem CID 18656147) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid
PubChem CID18656147
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(SOCCC[C@@](N)(C(=O)O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C19H26N2O6S/c1-13-8-9-15(21(25)26)16(12-13)28-27-11-5-10-19(20,18(23)24)17(22)14-6-3-2-4-7-14/h8-9,12,14H,2-7,10-11,20H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyBFKIACGCXUIFSE-IBGZPJMESA-N
XLogP3.64
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid
CID 18656136
(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid
CID 18656156
(2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18656158
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119480572
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
cyclohexyl 2-(4-methyl-2-nitroanilino)acetate
CID 133389893
N'-hydroxy-2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 77063452
2-cyclohexyl-N-[(5-methyl-2-nitrophenyl)methyl]ethanamine
CID 142706093
1-(5-methyl-2-nitrophenoxy)cyclopentan-1-ol
CID 67786788
1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine
CID 54055265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid?
The IUPAC name of (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid (CID 18656147) is (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid?
The canonical SMILES for (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid is Cc1ccc([N+](=O)[O-])c(SOCCC[C@@](N)(C(=O)O)C(=O)C2CCCCC2)c1.
What is the InChIKey of (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid?
The InChIKey is BFKIACGCXUIFSE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-13-8-9-15(21(25)26)16(12-13)28-27-11-5-10-19(20,18(23)24)17(22)14-6-3-2-4-7-14/h8-9,12,14H,2-7,10-11,20H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid?
(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid has a molecular weight of 410.49 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid is sourced from PubChem (CID 18656147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).