(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid

C22H33NO4S — CID 88726693

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)N[C@](CC(C)C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H33NO4S/c1-15(2)13-22(20(26)27,21(4,5)6)23-19(25)18(14-28-16(3)24)12-17-10-8-7-9-11-17/h7-11,15,18H,12-14H2,1-6H3,(H,23,25)(H,26,27)/t18?,22-/m1/s1
InChIKeyAWAJEBXBWOULFE-LMNIDFBRSA-N
MW407.58 g/mol
LogP4.16
Rot. Bonds9

About (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid

(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid (PubChem CID 88726693) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid
PubChem CID88726693
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)N[C@](CC(C)C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H33NO4S/c1-15(2)13-22(20(26)27,21(4,5)6)23-19(25)18(14-28-16(3)24)12-17-10-8-7-9-11-17/h7-11,15,18H,12-14H2,1-6H3,(H,23,25)(H,26,27)/t18?,22-/m1/s1
InChIKeyAWAJEBXBWOULFE-LMNIDFBRSA-N
XLogP4.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
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
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid (CID 88726693) is (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid is CC(=O)SCC(Cc1ccccc1)C(=O)N[C@](CC(C)C)(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid?
The InChIKey is AWAJEBXBWOULFE-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-15(2)13-22(20(26)27,21(4,5)6)23-19(25)18(14-28-16(3)24)12-17-10-8-7-9-11-17/h7-11,15,18H,12-14H2,1-6H3,(H,23,25)(H,26,27)/t18?,22-/m1/s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid has a molecular weight of 407.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid is sourced from PubChem (CID 88726693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).