2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid

C17H23N3O6S — CID 122061208

IUPAC2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CC(N(CC(=O)O)CC2CC2)C1
InChIInChI=1S/C17H23N3O6S/c1-27(25,26)16-8-13(20(23)24)4-5-15(16)18-12-6-14(7-12)19(10-17(21)22)9-11-2-3-11/h4-5,8,11-12,14,18H,2-3,6-7,9-10H2,1H3,(H,21,22)
InChIKeyUMXAQMQCSWWDHO-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.74
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid (PubChem CID 122061208) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
PubChem CID122061208
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CC(N(CC(=O)O)CC2CC2)C1
InChIInChI=1S/C17H23N3O6S/c1-27(25,26)16-8-13(20(23)24)4-5-15(16)18-12-6-14(7-12)19(10-17(21)22)9-11-2-3-11/h4-5,8,11-12,14,18H,2-3,6-7,9-10H2,1H3,(H,21,22)
InChIKeyUMXAQMQCSWWDHO-UHFFFAOYSA-N
XLogP1.74
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
CID 122061945
2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid
CID 122062146
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861
2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061571
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
2-[cyclopropylmethyl-[3-[(2,3-dimethylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041681
2-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid (CID 122061208) is 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid is CS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CC(N(CC(=O)O)CC2CC2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid?
The InChIKey is UMXAQMQCSWWDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-27(25,26)16-8-13(20(23)24)4-5-15(16)18-12-6-14(7-12)19(10-17(21)22)9-11-2-3-11/h4-5,8,11-12,14,18H,2-3,6-7,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).