4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid

C14H20N2O4S — CID 62042861

IUPAC4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
SMILESCC(NC(=O)c1cccs1)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C14H20N2O4S/c1-9(15-13(20)10-5-4-8-21-10)12(19)16-14(2,3)7-6-11(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)
InChIKeyUNUVYDSSMCTZMO-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.63
Rot. Bonds7

About 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid

4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid (PubChem CID 62042861) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
PubChem CID62042861
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
SMILESCC(NC(=O)c1cccs1)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C14H20N2O4S/c1-9(15-13(20)10-5-4-8-21-10)12(19)16-14(2,3)7-6-11(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)
InChIKeyUNUVYDSSMCTZMO-UHFFFAOYSA-N
XLogP1.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(1-amino-2-methylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119521422
N-[1-[(3-hydroxy-2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 115884647
N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]thiophene-2-carboxamide
CID 51305133
N-[1-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47798414
2-[[2-[2-(thiophene-2-carbonylamino)propanoylamino]acetyl]amino]acetic acid
CID 43388110
N-(1-anilino-1-oxopropan-2-yl)thiophene-2-carboxamide
CID 42929942
N-[1-[(2,2-difluoro-3-hydroxypropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 104857265
(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 61137613
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 119585489
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 103152904
4,4-dimethyl-6-(thiophene-2-carbonylamino)hexanoic acid
CID 65284024

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid (CID 62042861) is 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid is CC(NC(=O)c1cccs1)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid?
The InChIKey is UNUVYDSSMCTZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9(15-13(20)10-5-4-8-21-10)12(19)16-14(2,3)7-6-11(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)(H,16,19)(H,17,18).
What are the key properties of 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid?
4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid is sourced from PubChem (CID 62042861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).