2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid

C19H23N3O4S — CID 122042099

IUPAC2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
InChIInChI=1S/C19H23N3O4S/c1-2-21(12-19(23)24)14-9-13(10-14)20-11-15-7-8-18(27-15)16-5-3-4-6-17(16)22(25)26/h3-8,13-14,20H,2,9-12H2,1H3,(H,23,24)
InChIKeyVTFWUPUOCJPHKE-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.35
Rot. Bonds9

About 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122042099) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
PubChem CID122042099
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
InChIInChI=1S/C19H23N3O4S/c1-2-21(12-19(23)24)14-9-13(10-14)20-11-15-7-8-18(27-15)16-5-3-4-6-17(16)22(25)26/h3-8,13-14,20H,2,9-12H2,1H3,(H,23,24)
InChIKeyVTFWUPUOCJPHKE-UHFFFAOYSA-N
XLogP3.35
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.35
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-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042240
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041318
2-[ethyl-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042374
2-[ethyl-[3-[(5-phenylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042320
2-[[3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042243
N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide
CID 119108376
2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122062047
2-[ethyl-[3-[(2-propan-2-yloxyphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042512
2-[ethyl-[3-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042528
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid (CID 122042099) is 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NCc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1.
What is the InChIKey of 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is VTFWUPUOCJPHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-2-21(12-19(23)24)14-9-13(10-14)20-11-15-7-8-18(27-15)16-5-3-4-6-17(16)22(25)26/h3-8,13-14,20H,2,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 389.48 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122042099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).