2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C20H37N5O7S — CID 71337575

IUPAC2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(C)O)C(=O)O
InChIInChI=1S/C20H37N5O7S/c1-10(2)8-13(21)18(29)23-11(3)17(28)25-16(12(4)26)19(30)22-9-15(27)24-14(20(31)32)6-7-33-5/h10-14,16,26H,6-9,21H2,1-5H3,(H,22,30)(H,23,29)(H,24,27)(H,25,28)(H,31,32)
InChIKeyHJVPWWMUTBHHEC-UHFFFAOYSA-N
MW491.61 g/mol
LogP-1.83
Rot. Bonds15

About 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 71337575) has the molecular formula C20H37N5O7S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID71337575
Molecular FormulaC20H37N5O7S
Molecular Weight491.61 g/mol
Exact Mass491.24
IUPAC Name2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(C)O)C(=O)O
InChIInChI=1S/C20H37N5O7S/c1-10(2)8-13(21)18(29)23-11(3)17(28)25-16(12(4)26)19(30)22-9-15(27)24-14(20(31)32)6-7-33-5/h10-14,16,26H,6-9,21H2,1-5H3,(H,22,30)(H,23,29)(H,24,27)(H,25,28)(H,31,32)
InChIKeyHJVPWWMUTBHHEC-UHFFFAOYSA-N
XLogP-1.83
TPSA199.95 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 5-1.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18300884
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 19940609
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300944
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18300875
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22652230
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22706428
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22703395
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18297948
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10235111
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid
CID 18300872
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300664
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300888

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 71337575) is 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HJVPWWMUTBHHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7S/c1-10(2)8-13(21)18(29)23-11(3)17(28)25-16(12(4)26)19(30)22-9-15(27)24-14(20(31)32)6-7-33-5/h10-14,16,26H,6-9,21H2,1-5H3,(H,22,30)(H,23,29)(H,24,27)(H,25,28)(H,31,32).
What are the key properties of 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 491.61 g/mol, XLogP of -1.83, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 71337575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).