2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid

C18H35N5O6S — CID 18308884

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H35N5O6S/c1-10(18(28)29)21-16(26)13(7-9-30-3)22-17(27)14(11(2)24)23-15(25)12(20)6-4-5-8-19/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)
InChIKeyBABROHHMCKHXCX-UHFFFAOYSA-N
MW449.57 g/mol
LogP-1.86
Rot. Bonds15

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 18308884) has the molecular formula C18H35N5O6S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
PubChem CID18308884
Molecular FormulaC18H35N5O6S
Molecular Weight449.57 g/mol
Exact Mass449.23
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H35N5O6S/c1-10(18(28)29)21-16(26)13(7-9-30-3)22-17(27)14(11(2)24)23-15(25)12(20)6-4-5-8-19/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)
InChIKeyBABROHHMCKHXCX-UHFFFAOYSA-N
XLogP-1.86
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 5-1.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18308903
2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18222550
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 175985478
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18310096
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18307379
4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303831
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]propanoic acid
CID 18222887
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
CID 145456994
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18481875
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18307090
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18305006
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 101352453

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 18308884) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is CSCCC(NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The InChIKey is BABROHHMCKHXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O6S/c1-10(18(28)29)21-16(26)13(7-9-30-3)22-17(27)14(11(2)24)23-15(25)12(20)6-4-5-8-19/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 449.57 g/mol, XLogP of -1.86, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 18308884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).