3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid

C12H18N2O3S2 — CID 61179534

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCSCC[C@H](N)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O3S2/c1-18-6-4-8(13)12(17)14-9(7-11(15)16)10-3-2-5-19-10/h2-3,5,8-9H,4,6-7,13H2,1H3,(H,14,17)(H,15,16)/t8-,9?/m0/s1
InChIKeyWZUWSELMVPSVIK-IENPIDJESA-N
MW302.42 g/mol
LogP1.46
Rot. Bonds8

About 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 61179534) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID61179534
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCSCC[C@H](N)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O3S2/c1-18-6-4-8(13)12(17)14-9(7-11(15)16)10-3-2-5-19-10/h2-3,5,8-9H,4,6-7,13H2,1H3,(H,14,17)(H,15,16)/t8-,9?/m0/s1
InChIKeyWZUWSELMVPSVIK-IENPIDJESA-N
XLogP1.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104684115
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
(2R)-2-amino-3-phenyl-N-(1-thiophen-2-ylbutyl)propanamide
CID 78984626
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 91975438
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide
CID 47098781
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid (CID 61179534) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid is CSCC[C@H](N)C(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is WZUWSELMVPSVIK-IENPIDJESA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-18-6-4-8(13)12(17)14-9(7-11(15)16)10-3-2-5-19-10/h2-3,5,8-9H,4,6-7,13H2,1H3,(H,14,17)(H,15,16)/t8-,9?/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 302.42 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 61179534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).