2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid

C12H18N2O3S — CID 113279146

IUPAC2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(N)c1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-7(2)6-8(12(16)17)14-11(15)10(13)9-4-3-5-18-9/h3-5,7-8,10H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySCQJTTUCEQLAGX-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.36
Rot. Bonds6

About 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid

2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid (PubChem CID 113279146) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid
PubChem CID113279146
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(N)c1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-7(2)6-8(12(16)17)14-11(15)10(13)9-4-3-5-18-9/h3-5,7-8,10H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySCQJTTUCEQLAGX-UHFFFAOYSA-N
XLogP1.36
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 115286243
methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 103954898
(2R)-4-amino-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-oxobutanoic acid
CID 114005146
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786809
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
2-amino-N-(1,3-dihydroxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115287404
(2R)-4-methyl-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 78976302
2-amino-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 115285812
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
(2R)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3,3-dimethylbutanoic acid
CID 113353099
2-amino-N-[4-(dimethylamino)butan-2-yl]-2-thiophen-2-ylacetamide
CID 113279191
4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 113279358

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid (CID 113279146) is 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(N)c1cccs1)C(=O)O.
What is the InChIKey of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid?
The InChIKey is SCQJTTUCEQLAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)6-8(12(16)17)14-11(15)10(13)9-4-3-5-18-9/h3-5,7-8,10H,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid?
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 113279146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).