2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

C18H35N5O6 — CID 18237247

IUPAC2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C18H35N5O6/c1-4-10(2)14(18(28)29)23-17(27)13(9-24)22-16(26)12(7-5-6-8-19)21-15(25)11(3)20/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyYOKFPICPDRQXSU-UHFFFAOYSA-N
MW417.51 g/mol
LogP-1.96
Rot. Bonds14

About 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18237247) has the molecular formula C18H35N5O6 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18237247
Molecular FormulaC18H35N5O6
Molecular Weight417.51 g/mol
Exact Mass417.26
IUPAC Name2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C18H35N5O6/c1-4-10(2)14(18(28)29)23-17(27)13(9-24)22-16(26)12(7-5-6-8-19)21-15(25)11(3)20/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyYOKFPICPDRQXSU-UHFFFAOYSA-N
XLogP-1.96
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 5-1.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18751313
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18238768
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18259182
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18237120
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 145458981
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18238639
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145453607
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-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237124
2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18298971
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18237125

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (CID 18237247) is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is YOKFPICPDRQXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O6/c1-4-10(2)14(18(28)29)23-17(27)13(9-24)22-16(26)12(7-5-6-8-19)21-15(25)11(3)20/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29).
What are the key properties of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 417.51 g/mol, XLogP of -1.96, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18237247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).