benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate

C23H27NO5S — CID 54412918

IUPACbenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccc(O)cc1
InChIInChI=1S/C23H27NO5S/c1-15(19-9-11-20(26)12-10-19)21(14-30-17(3)25)22(27)24-16(2)23(28)29-13-18-7-5-4-6-8-18/h4-12,15-16,21,26H,13-14H2,1-3H3,(H,24,27)/t15?,16-,21?/m0/s1
InChIKeyVVJYFFMRSOSHLL-TZQQIIETSA-N
MW429.54 g/mol
LogP3.64
Rot. Bonds9

About benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate

benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate (PubChem CID 54412918) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate
PubChem CID54412918
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namebenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccc(O)cc1
InChIInChI=1S/C23H27NO5S/c1-15(19-9-11-20(26)12-10-19)21(14-30-17(3)25)22(27)24-16(2)23(28)29-13-18-7-5-4-6-8-18/h4-12,15-16,21,26H,13-14H2,1-3H3,(H,24,27)/t15?,16-,21?/m0/s1
InChIKeyVVJYFFMRSOSHLL-TZQQIIETSA-N
XLogP3.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate
CID 18980816
(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid
CID 54019285
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate
CID 22859676
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate
CID 158096563

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate (CID 54412918) is benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate is CC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccc(O)cc1.
What is the InChIKey of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate?
The InChIKey is VVJYFFMRSOSHLL-TZQQIIETSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-15(19-9-11-20(26)12-10-19)21(14-30-17(3)25)22(27)24-16(2)23(28)29-13-18-7-5-4-6-8-18/h4-12,15-16,21,26H,13-14H2,1-3H3,(H,24,27)/t15?,16-,21?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate?
benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate has a molecular weight of 429.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate is sourced from PubChem (CID 54412918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).