2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

C19H34N4O7S — CID 18234817

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C19H34N4O7S/c1-5-10(2)15(19(29)30)23-18(28)13(8-9-31-4)22-17(27)12(6-7-14(24)25)21-16(26)11(3)20/h10-13,15H,5-9,20H2,1-4H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30)
InChIKeyWMRRHXYUPBQIGB-UHFFFAOYSA-N
MW462.57 g/mol
LogP-0.46
Rot. Bonds15

About 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18234817) has the molecular formula C19H34N4O7S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID18234817
Molecular FormulaC19H34N4O7S
Molecular Weight462.57 g/mol
Exact Mass462.21
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C19H34N4O7S/c1-5-10(2)15(19(29)30)23-18(28)13(8-9-31-4)22-17(27)12(6-7-14(24)25)21-16(26)11(3)20/h10-13,15H,5-9,20H2,1-4H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30)
InChIKeyWMRRHXYUPBQIGB-UHFFFAOYSA-N
XLogP-0.46
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18264689
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18238639
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237534
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18502051
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18311688
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18312566
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 175793852
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18236394
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 145458997
2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 22697234
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18481624
(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 145458151

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (CID 18234817) is 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is WMRRHXYUPBQIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O7S/c1-5-10(2)15(19(29)30)23-18(28)13(8-9-31-4)22-17(27)12(6-7-14(24)25)21-16(26)11(3)20/h10-13,15H,5-9,20H2,1-4H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 462.57 g/mol, XLogP of -0.46, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18234817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).