(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid

C13H19NO3S — CID 61155171

IUPAC(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCc1cccs1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-9(2)8-11(13(16)17)14-12(15)6-5-10-4-3-7-18-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyCLNOQVTVSKLPKM-NSHDSACASA-N
MW269.37 g/mol
LogP2.30
Rot. Bonds7

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

(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid (PubChem CID 61155171) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
PubChem CID61155171
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCc1cccs1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-9(2)8-11(13(16)17)14-12(15)6-5-10-4-3-7-18-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyCLNOQVTVSKLPKM-NSHDSACASA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10159524
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61437379
2-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119224095
N-[(2S)-1-aminopropan-2-yl]-3-thiophen-2-ylpropanamide
CID 120509228
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940
(2R)-3-(1H-imidazol-5-yl)-2-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 104894182
ethyl 2-(3-thiophen-2-ylpropanoylamino)propanoate
CID 61342753

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid (CID 61155171) is (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)CCc1cccs1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid?
The InChIKey is CLNOQVTVSKLPKM-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(2)8-11(13(16)17)14-12(15)6-5-10-4-3-7-18-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid?
(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid is sourced from PubChem (CID 61155171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).