methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate

C13H20N2O3S — CID 103954898

IUPACmethyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(N)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-8(2)7-9(13(17)18-3)15-12(16)11(14)10-5-4-6-19-10/h4-6,8-9,11H,7,14H2,1-3H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyTWJPCCTYTMNSIO-FTNKSUMCSA-N
MW284.38 g/mol
LogP1.45
Rot. Bonds6

About methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate

methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate (PubChem CID 103954898) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
PubChem CID103954898
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(N)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-8(2)7-9(13(17)18-3)15-12(16)11(14)10-5-4-6-19-10/h4-6,8-9,11H,7,14H2,1-3H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyTWJPCCTYTMNSIO-FTNKSUMCSA-N
XLogP1.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 115286243
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid
CID 113279146
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786809
2-amino-N-(1,1-dimethoxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115287355
2-amino-N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115286053
methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate
CID 106312676
2-amino-N-(2-methoxypropyl)-2-thiophen-2-ylacetamide
CID 102695079
2-amino-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 115285812
2-amino-N-(1-ethoxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115287106
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199387
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate (CID 103954898) is methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(N)c1cccs1.
What is the InChIKey of methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate?
The InChIKey is TWJPCCTYTMNSIO-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8(2)7-9(13(17)18-3)15-12(16)11(14)10-5-4-6-19-10/h4-6,8-9,11H,7,14H2,1-3H3,(H,15,16)/t9-,11?/m0/s1.
What are the key properties of methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate has a molecular weight of 284.38 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 103954898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).