2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid

C20H30N4O6S — CID 18748145

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N4O6S/c1-12(25)17(21)19(28)22-11-16(26)23-14(8-9-31-2)18(27)24-15(20(29)30)10-13-6-4-3-5-7-13/h3-7,12,14-15,17,25H,8-11,21H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)
InChIKeyVFIJXJLOJLXWDG-UHFFFAOYSA-N
MW454.55 g/mol
LogP-1.14
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18748145) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID18748145
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N4O6S/c1-12(25)17(21)19(28)22-11-16(26)23-14(8-9-31-2)18(27)24-15(20(29)30)10-13-6-4-3-5-7-13/h3-7,12,14-15,17,25H,8-11,21H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)
InChIKeyVFIJXJLOJLXWDG-UHFFFAOYSA-N
XLogP-1.14
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18749960
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965
2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175703717
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18750147
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750145
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22657018
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748225
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18747984
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 52914170
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18750538
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18748163

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid (CID 18748145) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid is CSCCC(NC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VFIJXJLOJLXWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-12(25)17(21)19(28)22-11-16(26)23-14(8-9-31-2)18(27)24-15(20(29)30)10-13-6-4-3-5-7-13/h3-7,12,14-15,17,25H,8-11,21H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 454.55 g/mol, XLogP of -1.14, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18748145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).