2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid

C17H31N5O8 — CID 18239152

IUPAC2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C17H31N5O8/c1-8(19)14(26)22-13(9(2)23)16(28)20-10(5-3-4-6-18)15(27)21-11(17(29)30)7-12(24)25/h8-11,13,23H,3-7,18-19H2,1-2H3,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyBNOSSDLKASAPIH-UHFFFAOYSA-N
MW433.46 g/mol
LogP-3.14
Rot. Bonds14

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18239152) has the molecular formula C17H31N5O8 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid
PubChem CID18239152
Molecular FormulaC17H31N5O8
Molecular Weight433.46 g/mol
Exact Mass433.22
IUPAC Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C17H31N5O8/c1-8(19)14(26)22-13(9(2)23)16(28)20-10(5-3-4-6-18)15(27)21-11(17(29)30)7-12(24)25/h8-11,13,23H,3-7,18-19H2,1-2H3,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyBNOSSDLKASAPIH-UHFFFAOYSA-N
XLogP-3.14
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 5-3.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18239152) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid is CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid?
The InChIKey is BNOSSDLKASAPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8/c1-8(19)14(26)22-13(9(2)23)16(28)20-10(5-3-4-6-18)15(27)21-11(17(29)30)7-12(24)25/h8-11,13,23H,3-7,18-19H2,1-2H3,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30).
What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid?
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 433.46 g/mol, XLogP of -3.14, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18239152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).