2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid

C14H20N2O4S — CID 104682695

IUPAC2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
SMILESCC(CCCNC(=O)CCNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10(14(19)20)4-2-7-15-12(17)6-8-16-13(18)11-5-3-9-21-11/h3,5,9-10H,2,4,6-8H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyYTXGCHFQZNMDFU-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.49
Rot. Bonds9

About 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid

2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid (PubChem CID 104682695) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
PubChem CID104682695
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
SMILESCC(CCCNC(=O)CCNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10(14(19)20)4-2-7-15-12(17)6-8-16-13(18)11-5-3-9-21-11/h3,5,9-10H,2,4,6-8H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyYTXGCHFQZNMDFU-UHFFFAOYSA-N
XLogP1.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(thiophene-2-carbonylamino)propanoylamino]hexanoic acid
CID 43469860
N-[3-(4-aminopentanoylamino)propyl]thiophene-2-carboxamide;hydrochloride
CID 120561874
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 43043080
2-methyl-6-(thiophene-2-carbonylamino)heptanoic acid
CID 65285828
N-[4-(3-hydroxypentylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 115703678
3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
CID 62825794
(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 107822711
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 78794704
(2R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]propanoic acid
CID 80748969
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
CID 104686244

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid (CID 104682695) is 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid is CC(CCCNC(=O)CCNC(=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid?
The InChIKey is YTXGCHFQZNMDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(14(19)20)4-2-7-15-12(17)6-8-16-13(18)11-5-3-9-21-11/h3,5,9-10H,2,4,6-8H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid?
2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid is sourced from PubChem (CID 104682695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).