2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid

C17H23N3O4 — CID 122061552

IUPAC2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCc1ccc([N+](=O)[O-])c(NC2CC(N(CC(=O)O)CC3CC3)C2)c1
InChIInChI=1S/C17H23N3O4/c1-11-2-5-16(20(23)24)15(6-11)18-13-7-14(8-13)19(10-17(21)22)9-12-3-4-12/h2,5-6,12-14,18H,3-4,7-10H2,1H3,(H,21,22)
InChIKeyXFENWOIBQGXWAI-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.64
Rot. Bonds8

About 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid (PubChem CID 122061552) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
PubChem CID122061552
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCc1ccc([N+](=O)[O-])c(NC2CC(N(CC(=O)O)CC3CC3)C2)c1
InChIInChI=1S/C17H23N3O4/c1-11-2-5-16(20(23)24)15(6-11)18-13-7-14(8-13)19(10-17(21)22)9-12-3-4-12/h2,5-6,12-14,18H,3-4,7-10H2,1H3,(H,21,22)
InChIKeyXFENWOIBQGXWAI-UHFFFAOYSA-N
XLogP2.64
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208
2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086504
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
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061151
2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041557
5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 115912369
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid (CID 122061552) is 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid is Cc1ccc([N+](=O)[O-])c(NC2CC(N(CC(=O)O)CC3CC3)C2)c1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid?
The InChIKey is XFENWOIBQGXWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11-2-5-16(20(23)24)15(6-11)18-13-7-14(8-13)19(10-17(21)22)9-12-3-4-12/h2,5-6,12-14,18H,3-4,7-10H2,1H3,(H,21,22).
What are the key properties of 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid has a molecular weight of 333.39 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).