3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid

C14H20N2O4S — CID 62963797

IUPAC3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid
SMILESCCC(NC(=O)NC(=O)CC(C)CC(=O)O)c1cccs1
InChIInChI=1S/C14H20N2O4S/c1-3-10(11-5-4-6-21-11)15-14(20)16-12(17)7-9(2)8-13(18)19/h4-6,9-10H,3,7-8H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyGIKWVIUZUJMCOL-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.53
Rot. Bonds7

About 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid

3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid (PubChem CID 62963797) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid
PubChem CID62963797
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid
SMILESCCC(NC(=O)NC(=O)CC(C)CC(=O)O)c1cccs1
InChIInChI=1S/C14H20N2O4S/c1-3-10(11-5-4-6-21-11)15-14(20)16-12(17)7-9(2)8-13(18)19/h4-6,9-10H,3,7-8H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyGIKWVIUZUJMCOL-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 65299793
3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 81069049
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
2-bromo-N-(1-thiophen-2-ylpropyl)acetamide
CID 63678603
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826898
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
2,2-dimethyl-3-(1-thiophen-2-ylpropylcarbamoylamino)propanoic acid
CID 113308183
1-(2-hydroxy-3-methylpentyl)-3-(1-thiophen-2-ylpropyl)urea
CID 111338206
1-(1-hydroxy-4-methylpentan-2-yl)-3-(1-thiophen-2-ylpropyl)urea
CID 75383509
(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826899
1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
CID 97233716

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid (CID 62963797) is 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid is CCC(NC(=O)NC(=O)CC(C)CC(=O)O)c1cccs1.
What is the InChIKey of 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid?
The InChIKey is GIKWVIUZUJMCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-10(11-5-4-6-21-11)15-14(20)16-12(17)7-9(2)8-13(18)19/h4-6,9-10H,3,7-8H2,1-2H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid?
3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 62963797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).