ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C23H31N3O4S — CID 97095603

IUPACethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCN[C@@H](C(N)=O)[C@H](C)CC)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-5-14(3)20(21(24)28)25-13-12-17(27)26-22-19(23(29)30-6-2)18(15(4)31-22)16-10-8-7-9-11-16/h7-11,14,20,25H,5-6,12-13H2,1-4H3,(H2,24,28)(H,26,27)/t14-,20-/m1/s1
InChIKeySXQNIIMZCNPLJO-JLTOFOAXSA-N
MW445.59 g/mol
LogP3.72
Rot. Bonds11

About ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 97095603) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID97095603
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nameethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCN[C@@H](C(N)=O)[C@H](C)CC)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-5-14(3)20(21(24)28)25-13-12-17(27)26-22-19(23(29)30-6-2)18(15(4)31-22)16-10-8-7-9-11-16/h7-11,14,20,25H,5-6,12-13H2,1-4H3,(H2,24,28)(H,26,27)/t14-,20-/m1/s1
InChIKeySXQNIIMZCNPLJO-JLTOFOAXSA-N
XLogP3.72
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 71905513
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 110503165
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
ethyl 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 112826257
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 97095603) is ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCN[C@@H](C(N)=O)[C@H](C)CC)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is SXQNIIMZCNPLJO-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-5-14(3)20(21(24)28)25-13-12-17(27)26-22-19(23(29)30-6-2)18(15(4)31-22)16-10-8-7-9-11-16/h7-11,14,20,25H,5-6,12-13H2,1-4H3,(H2,24,28)(H,26,27)/t14-,20-/m1/s1.
What are the key properties of ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 97095603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).