2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid

C12H18N2O3S — CID 113278764

IUPAC2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCCC(C)[C@H](N)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O3S/c1-3-7(2)9(13)11(15)14-10(12(16)17)8-5-4-6-18-8/h4-7,9-10H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t7?,9-,10?/m0/s1
InChIKeyCKJCJCFUYJFEOR-ZAJCDATESA-N
MW270.35 g/mol
LogP1.36
Rot. Bonds6

About 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid

2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 113278764) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID113278764
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCCC(C)[C@H](N)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O3S/c1-3-7(2)9(13)11(15)14-10(12(16)17)8-5-4-6-18-8/h4-7,9-10H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t7?,9-,10?/m0/s1
InChIKeyCKJCJCFUYJFEOR-ZAJCDATESA-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

Analyze 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-amino-3-methyl-N-[phenyl(thiophen-2-yl)methyl]pentanamide
CID 43708998
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284115
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278774
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 82964540
(2S)-2-amino-3-methyl-N-(1-thiophen-2-ylpropan-2-yl)pentanamide
CID 61174235
2-[(2-amino-3-methylpentanoyl)amino]-2-(4-hydroxyphenyl)acetic acid
CID 20562428
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
2-[2-(propylsulfonylamino)propanoylamino]-2-thiophen-2-ylacetic acid
CID 115283908

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid (CID 113278764) is 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid is CCC(C)[C@H](N)C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is CKJCJCFUYJFEOR-ZAJCDATESA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-7(2)9(13)11(15)14-10(12(16)17)8-5-4-6-18-8/h4-7,9-10H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t7?,9-,10?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic 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-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 113278764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).