5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid

C14H21NO6S — CID 171884428

IUPAC5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(=O)O)cs1
InChIInChI=1S/C14H21NO6S/c1-14(2,3)21-13(20)15-5-4-9(16)11(17)10-6-8(7-22-10)12(18)19/h6-7,9,11,16-17H,4-5H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyZLPRACQRCRXEKX-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.76
Rot. Bonds6

About 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid

5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid (PubChem CID 171884428) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid
PubChem CID171884428
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(=O)O)cs1
InChIInChI=1S/C14H21NO6S/c1-14(2,3)21-13(20)15-5-4-9(16)11(17)10-6-8(7-22-10)12(18)19/h6-7,9,11,16-17H,4-5H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyZLPRACQRCRXEKX-UHFFFAOYSA-N
XLogP1.76
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate
CID 171884906
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid
CID 170827639
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid (CID 171884428) is 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid?
The InChIKey is ZLPRACQRCRXEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-14(2,3)21-13(20)15-5-4-9(16)11(17)10-6-8(7-22-10)12(18)19/h6-7,9,11,16-17H,4-5H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid?
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 171884428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).