4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid

C12H18N2O5S2 — CID 119188469

IUPAC4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)CNS(=O)(=O)c1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O5S2/c1-8(2)6-9(12(16)17)14-10(15)7-13-21(18,19)11-4-3-5-20-11/h3-5,8-9,13H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRMLGVHKYRXURLO-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.64
Rot. Bonds8

About 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid

4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid (PubChem CID 119188469) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid
PubChem CID119188469
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)CNS(=O)(=O)c1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O5S2/c1-8(2)6-9(12(16)17)14-10(15)7-13-21(18,19)11-4-3-5-20-11/h3-5,8-9,13H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRMLGVHKYRXURLO-UHFFFAOYSA-N
XLogP0.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 61155171
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
2-hydroxy-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 66168152
N-(4-hydroxybutan-2-yl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 115283498
(2R)-4-methyl-2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 119363680
(2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 46946302
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3298389
methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3513146
N-(2-methylprop-2-enyl)thiophene-2-sulfonamide
CID 114616390
N-[2-(ethylamino)ethyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 119507324

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid (CID 119188469) is 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid is CC(C)CC(NC(=O)CNS(=O)(=O)c1cccs1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid?
The InChIKey is RMLGVHKYRXURLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-8(2)6-9(12(16)17)14-10(15)7-13-21(18,19)11-4-3-5-20-11/h3-5,8-9,13H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid?
4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119188469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).