4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid

C14H21NO3S — CID 119253075

IUPAC4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)C(C)c1ccsc1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-9(2)6-12(14(17)18)7-15-13(16)10(3)11-4-5-19-8-11/h4-5,8-10,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUDDCUJKNRZNROX-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.71
Rot. Bonds7

About 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid

4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid (PubChem CID 119253075) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid
PubChem CID119253075
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)C(C)c1ccsc1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-9(2)6-12(14(17)18)7-15-13(16)10(3)11-4-5-19-8-11/h4-5,8-10,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUDDCUJKNRZNROX-UHFFFAOYSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-thiophen-3-ylpropanamide
CID 111697721
(2R)-N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]-2-thiophen-3-ylpropanamide
CID 124856624
(2S)-N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]-2-thiophen-3-ylpropanamide
CID 97215274
4-methyl-2-[[3-(thiophene-3-carbonylamino)propanoylamino]methyl]pentanoic acid
CID 119252831
2-thiophen-3-ylpropanoic acid;hydrochloride
CID 67842901
(2S)-2-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-4-methylpentanamide
CID 113267099
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-thiophen-3-ylpropanamide
CID 111450921
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017
(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid
CID 91644897
4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid
CID 119253008
4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
CID 119252750
2-[(1-thiophen-3-ylethylcarbamoylamino)methyl]pentanoic acid
CID 65221822

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid (CID 119253075) is 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid is CC(C)CC(CNC(=O)C(C)c1ccsc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid?
The InChIKey is UDDCUJKNRZNROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)6-12(14(17)18)7-15-13(16)10(3)11-4-5-19-8-11/h4-5,8-10,12H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid?
4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 119253075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).