2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid

C16H26N2O4S — CID 107250155

IUPAC2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid
SMILESCCC(CNCc1ccc(CC(=O)O)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-5-11(18-15(21)22-16(2,3)4)9-17-10-13-7-6-12(23-13)8-14(19)20/h6-7,11,17H,5,8-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeySORBGFMAUAIYDA-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.77
Rot. Bonds8

About 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 107250155) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID107250155
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid
SMILESCCC(CNCc1ccc(CC(=O)O)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-5-11(18-15(21)22-16(2,3)4)9-17-10-13-7-6-12(23-13)8-14(19)20/h6-7,11,17H,5,8-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeySORBGFMAUAIYDA-UHFFFAOYSA-N
XLogP2.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 107250270
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
tert-butyl N-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464
tert-butyl N-[1-[(1-methylpyrrol-2-yl)methylamino]butan-2-yl]carbamate
CID 107250372
tert-butyl N-[1-[(3-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250360
tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250677
2-[5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 102903995
tert-butyl N-[1-(pentylamino)butan-2-yl]carbamate
CID 107250285
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107741164
tert-butyl N-[1-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250323
tert-butyl N-[1-[[3-(methoxymethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 107250395
tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 107250486

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid (CID 107250155) is 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid is CCC(CNCc1ccc(CC(=O)O)s1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is SORBGFMAUAIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-5-11(18-15(21)22-16(2,3)4)9-17-10-13-7-6-12(23-13)8-14(19)20/h6-7,11,17H,5,8-10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 342.46 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 107250155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).