3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid

C15H24N2O3S — CID 81067110

IUPAC3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(Cc1cccs1)C(C)C)CC(=O)O
InChIInChI=1S/C15H24N2O3S/c1-4-12(8-14(18)19)9-16-15(20)17(11(2)3)10-13-6-5-7-21-13/h5-7,11-12H,4,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyUIBNNJHSQCMZDN-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.17
Rot. Bonds8

About 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid

3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid (PubChem CID 81067110) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
PubChem CID81067110
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(Cc1cccs1)C(C)C)CC(=O)O
InChIInChI=1S/C15H24N2O3S/c1-4-12(8-14(18)19)9-16-15(20)17(11(2)3)10-13-6-5-7-21-13/h5-7,11-12H,4,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyUIBNNJHSQCMZDN-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069024
(2S)-2-hydroxy-3-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 107838915
2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 54946897
5-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]hexanoic acid
CID 82847767
3-methyl-5-oxo-5-[propan-2-yl(thiophen-2-ylmethyl)amino]pentanoic acid
CID 62965787
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61451665
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
2-amino-2-ethyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 79814434
3-[[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]methyl]pentanoic acid
CID 81069874
2-[1-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]cyclobutyl]acetic acid
CID 79842228
2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39248066
1,1-dimethyl-3-propan-2-yl-3-(thiophen-2-ylmethyl)urea
CID 115591362

Frequently Asked Questions

What is the IUPAC name of 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid (CID 81067110) is 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N(Cc1cccs1)C(C)C)CC(=O)O.
What is the InChIKey of 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is UIBNNJHSQCMZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-12(8-14(18)19)9-16-15(20)17(11(2)3)10-13-6-5-7-21-13/h5-7,11-12H,4,8-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid?
3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid has a molecular weight of 312.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81067110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).