2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

C19H37N5O5S — CID 18240354

IUPAC2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)O
InChIInChI=1S/C19H37N5O5S/c1-11(2)15(24-16(25)12(3)21)18(27)22-13(7-5-6-9-20)17(26)23-14(19(28)29)8-10-30-4/h11-15H,5-10,20-21H2,1-4H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)
InChIKeyYTCXGFJKTGSCLG-UHFFFAOYSA-N
MW447.60 g/mol
LogP-0.59
Rot. Bonds15

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18240354) has the molecular formula C19H37N5O5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18240354
Molecular FormulaC19H37N5O5S
Molecular Weight447.60 g/mol
Exact Mass447.25
IUPAC Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)O
InChIInChI=1S/C19H37N5O5S/c1-11(2)15(24-16(25)12(3)21)18(27)22-13(7-5-6-9-20)17(26)23-14(19(28)29)8-10-30-4/h11-15H,5-10,20-21H2,1-4H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)
InChIKeyYTCXGFJKTGSCLG-UHFFFAOYSA-N
XLogP-0.59
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237330
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 22697774
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18240365
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234166
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18309914
6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid
CID 18310631
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134825793
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18310096
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18222899

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18240354) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YTCXGFJKTGSCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O5S/c1-11(2)15(24-16(25)12(3)21)18(27)22-13(7-5-6-9-20)17(26)23-14(19(28)29)8-10-30-4/h11-15H,5-10,20-21H2,1-4H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29).
What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 447.60 g/mol, XLogP of -0.59, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18240354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).