(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid

C12H18N2O3S2 — CID 106443348

IUPAC(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)(SCC(=O)NCc1cccs1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-12(2,10(13)11(16)17)19-7-9(15)14-6-8-4-3-5-18-8/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyGGLNEWDRMKXMCA-JTQLQIEISA-N
MW302.42 g/mol
LogP1.29
Rot. Bonds7

About (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid (PubChem CID 106443348) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid
PubChem CID106443348
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)(SCC(=O)NCc1cccs1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-12(2,10(13)11(16)17)19-7-9(15)14-6-8-4-3-5-18-8/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyGGLNEWDRMKXMCA-JTQLQIEISA-N
XLogP1.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126
4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid
CID 43242269
2-(ethylamino)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 43810411
(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442887
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 35949812
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
2-fluoro-N-(thiophen-2-ylmethyl)acetamide
CID 150063829
(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442978
3-amino-2,2-dimethyl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119679292
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid (CID 106443348) is (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid is CC(C)(SCC(=O)NCc1cccs1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is GGLNEWDRMKXMCA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-12(2,10(13)11(16)17)19-7-9(15)14-6-8-4-3-5-18-8/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 302.42 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 106443348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).