2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C20H37N5O7S — CID 18307129

IUPAC2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H37N5O7S/c1-11(2)16(20(31)32)25-19(30)14(10-15(26)27)24-18(29)13(7-9-33-3)23-17(28)12(22)6-4-5-8-21/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)
InChIKeyXRFNEPHVJLTIFM-UHFFFAOYSA-N
MW491.61 g/mol
LogP-1.13
Rot. Bonds17

About 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18307129) has the molecular formula C20H37N5O7S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID18307129
Molecular FormulaC20H37N5O7S
Molecular Weight491.61 g/mol
Exact Mass491.24
IUPAC Name2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H37N5O7S/c1-11(2)16(20(31)32)25-19(30)14(10-15(26)27)24-18(29)13(7-9-33-3)23-17(28)12(22)6-4-5-8-21/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)
InChIKeyXRFNEPHVJLTIFM-UHFFFAOYSA-N
XLogP-1.13
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 5-1.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

5-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304548
4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-methylpropyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697623
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18309914
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18308903
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18307149
2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18311278
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263907
4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697463
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18310096
2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18222550
4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303831
2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18303744

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 18307129) is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is XRFNEPHVJLTIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7S/c1-11(2)16(20(31)32)25-19(30)14(10-15(26)27)24-18(29)13(7-9-33-3)23-17(28)12(22)6-4-5-8-21/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32).
What are the key properties of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 491.61 g/mol, XLogP of -1.13, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18307129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).