(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid

C22H28N2O5S — CID 70478138

IUPAC(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](Cc1cccs1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C22H28N2O5S/c1-3-29-22(28)18(12-11-16-8-5-4-6-9-16)24-19(14-17-10-7-13-30-17)20(25)23-15(2)21(26)27/h4-10,13,15,18-19,24H,3,11-12,14H2,1-2H3,(H,23,25)(H,26,27)/t15-,18?,19-/m0/s1
InChIKeyQAGIGIPCFIRFNS-GZMMRYBBSA-N
MW432.54 g/mol
LogP2.40
Rot. Bonds12

About (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid (PubChem CID 70478138) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
PubChem CID70478138
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](Cc1cccs1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C22H28N2O5S/c1-3-29-22(28)18(12-11-16-8-5-4-6-9-16)24-19(14-17-10-7-13-30-17)20(25)23-15(2)21(26)27/h4-10,13,15,18-19,24H,3,11-12,14H2,1-2H3,(H,23,25)(H,26,27)/t15-,18?,19-/m0/s1
InChIKeyQAGIGIPCFIRFNS-GZMMRYBBSA-N
XLogP2.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
benzyl N-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]carbamate
CID 18111263
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
CID 57189999
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid (CID 70478138) is (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](Cc1cccs1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid?
The InChIKey is QAGIGIPCFIRFNS-GZMMRYBBSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-29-22(28)18(12-11-16-8-5-4-6-9-16)24-19(14-17-10-7-13-30-17)20(25)23-15(2)21(26)27/h4-10,13,15,18-19,24H,3,11-12,14H2,1-2H3,(H,23,25)(H,26,27)/t15-,18?,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid has a molecular weight of 432.54 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 70478138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).