2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

C20H39N5O7 — CID 18308973

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(C)O)C(=O)O
InChIInChI=1S/C20H39N5O7/c1-5-10(2)14(20(31)32)23-18(29)16(12(4)27)25-19(30)15(11(3)26)24-17(28)13(22)8-6-7-9-21/h10-16,26-27H,5-9,21-22H2,1-4H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32)
InChIKeyUFQOLSKUETUNJY-UHFFFAOYSA-N
MW461.56 g/mol
LogP-2.21
Rot. Bonds15

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18308973) has the molecular formula C20H39N5O7 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID18308973
Molecular FormulaC20H39N5O7
Molecular Weight461.56 g/mol
Exact Mass461.28
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(C)O)C(=O)O
InChIInChI=1S/C20H39N5O7/c1-5-10(2)14(20(31)32)23-18(29)16(12(4)27)25-19(30)15(11(3)26)24-17(28)13(22)8-6-7-9-21/h10-16,26-27H,5-9,21-22H2,1-4H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32)
InChIKeyUFQOLSKUETUNJY-UHFFFAOYSA-N
XLogP-2.21
TPSA217.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 5-2.21
H-Bond Donors ≤ 58
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]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 100934427
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18310031
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18306202
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18307379
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18743729
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18259202
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18308836
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18306078
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18306455
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 19940685
2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18222407

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 18308973) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is UFQOLSKUETUNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O7/c1-5-10(2)14(20(31)32)23-18(29)16(12(4)27)25-19(30)15(11(3)26)24-17(28)13(22)8-6-7-9-21/h10-16,26-27H,5-9,21-22H2,1-4H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 461.56 g/mol, XLogP of -2.21, 15 rotatable bonds, 8 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]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18308973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).