6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C21H35N5O5 — CID 3990

IUPAC6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C21H35N5O5/c22-11-3-1-5-16(24)19(28)26-18(13-14-7-9-15(27)10-8-14)20(29)25-17(21(30)31)6-2-4-12-23/h7-10,16-18,27H,1-6,11-13,22-24H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyWINFHLHJTRGLCV-UHFFFAOYSA-N
MW437.54 g/mol
LogP-0.43
Rot. Bonds15

About 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 3990) has the molecular formula C21H35N5O5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
PubChem CID3990
Molecular FormulaC21H35N5O5
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC Name6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C21H35N5O5/c22-11-3-1-5-16(24)19(28)26-18(13-14-7-9-15(27)10-8-14)20(29)25-17(21(30)31)6-2-4-12-23/h7-10,16-18,27H,1-6,11-13,22-24H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyWINFHLHJTRGLCV-UHFFFAOYSA-N
XLogP-0.43
TPSA193.79 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 5-0.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 3990) is 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?
The InChIKey is WINFHLHJTRGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O5/c22-11-3-1-5-16(24)19(28)26-18(13-14-7-9-15(27)10-8-14)20(29)25-17(21(30)31)6-2-4-12-23/h7-10,16-18,27H,1-6,11-13,22-24H2,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?
6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 437.54 g/mol, XLogP of -0.43, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 3990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).