(2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid

C16H22N2O6S — CID 18656136

IUPAC(2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(SOCCC[C@@](N)(C(=O)O)C(=O)C(C)C)c1
InChIInChI=1S/C16H22N2O6S/c1-10(2)14(19)16(17,15(20)21)7-4-8-24-25-13-9-11(3)5-6-12(13)18(22)23/h5-6,9-10H,4,7-8,17H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyUWKNKQPDSJRQMI-INIZCTEOSA-N
MW370.43 g/mol
LogP2.71
Rot. Bonds10

About (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid

(2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid (PubChem CID 18656136) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid
PubChem CID18656136
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name(2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(SOCCC[C@@](N)(C(=O)O)C(=O)C(C)C)c1
InChIInChI=1S/C16H22N2O6S/c1-10(2)14(19)16(17,15(20)21)7-4-8-24-25-13-9-11(3)5-6-12(13)18(22)23/h5-6,9-10H,4,7-8,17H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyUWKNKQPDSJRQMI-INIZCTEOSA-N
XLogP2.71
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.71
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-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid
CID 18656147
(2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18656158
(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid
CID 18656156
4-(5-methyl-2-nitrophenoxy)pentanoic acid
CID 62214693
methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557915
N'-hydroxy-2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 77063452
ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557914
2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 65258216
3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
CID 103223972
4-(4-methyl-2-nitrophenoxy)pentanoic acid
CID 62212721
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid (CID 18656136) is (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid is Cc1ccc([N+](=O)[O-])c(SOCCC[C@@](N)(C(=O)O)C(=O)C(C)C)c1.
What is the InChIKey of (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid?
The InChIKey is UWKNKQPDSJRQMI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-10(2)14(19)16(17,15(20)21)7-4-8-24-25-13-9-11(3)5-6-12(13)18(22)23/h5-6,9-10H,4,7-8,17H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid?
(2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid has a molecular weight of 370.43 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-2-[3-(5-methyl-2-nitrophenyl)sulfanyloxypropyl]-3-oxopentanoic acid is sourced from PubChem (CID 18656136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).