2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid

C16H17N3O5S2 — CID 122111889

IUPAC2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid
SMILESCc1csc(Sc2ccc(C(=O)N(C)CC(C)C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H17N3O5S2/c1-9(15(21)22)7-18(3)14(20)11-4-5-13(12(6-11)19(23)24)26-16-17-10(2)8-25-16/h4-6,8-9H,7H2,1-3H3,(H,21,22)
InChIKeyZMNPZPUCWZEBKP-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.30
Rot. Bonds7

About 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid

2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid (PubChem CID 122111889) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid
PubChem CID122111889
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid
SMILESCc1csc(Sc2ccc(C(=O)N(C)CC(C)C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H17N3O5S2/c1-9(15(21)22)7-18(3)14(20)11-4-5-13(12(6-11)19(23)24)26-16-17-10(2)8-25-16/h4-6,8-9H,7H2,1-3H3,(H,21,22)
InChIKeyZMNPZPUCWZEBKP-UHFFFAOYSA-N
XLogP3.30
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
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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Related Compounds

N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-cyclohexyl-N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27670596
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55551482
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42970993
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46795552
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 78952061
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 97332704
N-(1-hydroxy-3-methylpentan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 75440728
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid (CID 122111889) is 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid is Cc1csc(Sc2ccc(C(=O)N(C)CC(C)C(=O)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid?
The InChIKey is ZMNPZPUCWZEBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-9(15(21)22)7-18(3)14(20)11-4-5-13(12(6-11)19(23)24)26-16-17-10(2)8-25-16/h4-6,8-9H,7H2,1-3H3,(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid?
2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid is sourced from PubChem (CID 122111889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).