benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate

C23H27NO4S — CID 10409503

IUPACbenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C23H27NO4S/c1-16(20-12-8-5-9-13-20)21(15-29-18(3)25)22(26)24-17(2)23(27)28-14-19-10-6-4-7-11-19/h4-13,16-17,21H,14-15H2,1-3H3,(H,24,26)/t16?,17-,21?/m0/s1
InChIKeyYRNMSDWCGDCPGU-BATSVXPKSA-N
MW413.54 g/mol
LogP3.93
Rot. Bonds9

About benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate

benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate (PubChem CID 10409503) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate
PubChem CID10409503
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Namebenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C23H27NO4S/c1-16(20-12-8-5-9-13-20)21(15-29-18(3)25)22(26)24-17(2)23(27)28-14-19-10-6-4-7-11-19/h4-13,16-17,21H,14-15H2,1-3H3,(H,24,26)/t16?,17-,21?/m0/s1
InChIKeyYRNMSDWCGDCPGU-BATSVXPKSA-N
XLogP3.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate (CID 10409503) is benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate is CC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate?
The InChIKey is YRNMSDWCGDCPGU-BATSVXPKSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-16(20-12-8-5-9-13-20)21(15-29-18(3)25)22(26)24-17(2)23(27)28-14-19-10-6-4-7-11-19/h4-13,16-17,21H,14-15H2,1-3H3,(H,24,26)/t16?,17-,21?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate?
benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate has a molecular weight of 413.54 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate is sourced from PubChem (CID 10409503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).