(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid

C23H26N2O6S — CID 18645306

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)N[C@@H](CC(Nc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C23H26N2O6S/c1-15(26)32-14-17(12-16-8-4-2-5-9-16)21(27)25-20(23(30)31)13-19(22(28)29)24-18-10-6-3-7-11-18/h2-11,17,19-20,24H,12-14H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t17?,19?,20-/m0/s1
InChIKeyUVFAAWDZASRZPS-UUKMXZOPSA-N
MW458.54 g/mol
LogP2.65
Rot. Bonds12

About (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid

(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid (PubChem CID 18645306) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
PubChem CID18645306
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)N[C@@H](CC(Nc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C23H26N2O6S/c1-15(26)32-14-17(12-16-8-4-2-5-9-16)21(27)25-20(23(30)31)13-19(22(28)29)24-18-10-6-3-7-11-18/h2-11,17,19-20,24H,12-14H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t17?,19?,20-/m0/s1
InChIKeyUVFAAWDZASRZPS-UUKMXZOPSA-N
XLogP2.65
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 14770780
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
(2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54095502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid (CID 18645306) is (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid is CC(=O)SCC(Cc1ccccc1)C(=O)N[C@@H](CC(Nc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid?
The InChIKey is UVFAAWDZASRZPS-UUKMXZOPSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-15(26)32-14-17(12-16-8-4-2-5-9-16)21(27)25-20(23(30)31)13-19(22(28)29)24-18-10-6-3-7-11-18/h2-11,17,19-20,24H,12-14H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t17?,19?,20-/m0/s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid has a molecular weight of 458.54 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid is sourced from PubChem (CID 18645306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).