5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid

C15H24N2O4S — CID 107246933

IUPAC5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
SMILESCC(CCNCc1cc(C(=O)O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O4S/c1-10(17-14(20)21-15(2,3)4)5-6-16-8-12-7-11(9-22-12)13(18)19/h7,9-10,16H,5-6,8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyIBHUHOKJYJROGU-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.84
Rot. Bonds7

About 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid

5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid (PubChem CID 107246933) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
PubChem CID107246933
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
SMILESCC(CCNCc1cc(C(=O)O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O4S/c1-10(17-14(20)21-15(2,3)4)5-6-16-8-12-7-11(9-22-12)13(18)19/h7,9-10,16H,5-6,8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyIBHUHOKJYJROGU-UHFFFAOYSA-N
XLogP2.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid
CID 104759331
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
CID 107252829
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]butan-2-yl]carbamate
CID 103845011
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
CID 130174309
5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
CID 115356130
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid
CID 171884428
tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
CID 107247056

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid (CID 107246933) is 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid is CC(CCNCc1cc(C(=O)O)cs1)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid?
The InChIKey is IBHUHOKJYJROGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-10(17-14(20)21-15(2,3)4)5-6-16-8-12-7-11(9-22-12)13(18)19/h7,9-10,16H,5-6,8H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid?
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid has a molecular weight of 328.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 107246933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).