2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid

C17H23N3O6S — CID 122071861

IUPAC2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
SMILESCc1cc(S(=O)(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6S/c1-11-6-15(4-5-16(11)20(23)24)27(25,26)18-13-7-14(8-13)19(10-17(21)22)9-12-2-3-12/h4-6,12-14,18H,2-3,7-10H2,1H3,(H,21,22)
InChIKeyUPNXVIDITVLMTG-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.51
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid (PubChem CID 122071861) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
PubChem CID122071861
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
SMILESCc1cc(S(=O)(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6S/c1-11-6-15(4-5-16(11)20(23)24)27(25,26)18-13-7-14(8-13)19(10-17(21)22)9-12-2-3-12/h4-6,12-14,18H,2-3,7-10H2,1H3,(H,21,22)
InChIKeyUPNXVIDITVLMTG-UHFFFAOYSA-N
XLogP1.51
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-propan-2-ylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071721
2-[cyclopropylmethyl-[3-[(4-ethoxyphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071739
2-[cyclopropylmethyl-[3-[(4-methylthiophen-2-yl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122072051
2-[cyclopropylmethyl-[3-(thiophen-3-ylsulfonylamino)cyclobutyl]amino]acetic acid
CID 122072028
2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086504
2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
CID 122070388
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071896
2-[ethyl-[3-[[3-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070515
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
2-[cyclopropylmethyl-[3-[(2,5-difluorophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071751

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid (CID 122071861) is 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid is Cc1cc(S(=O)(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid?
The InChIKey is UPNXVIDITVLMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-11-6-15(4-5-16(11)20(23)24)27(25,26)18-13-7-14(8-13)19(10-17(21)22)9-12-2-3-12/h4-6,12-14,18H,2-3,7-10H2,1H3,(H,21,22).
What are the key properties of 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122071861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).