2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid

C15H29N5O5 — CID 18305235

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CNC(=O)CNC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C15H29N5O5/c1-9(2)13(15(24)25)20-12(22)8-18-11(21)7-19-14(23)10(17)5-3-4-6-16/h9-10,13H,3-8,16-17H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)
InChIKeyLFCUIDARSGFWET-UHFFFAOYSA-N
MW359.43 g/mol
LogP-2.10
Rot. Bonds12

About 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 18305235) has the molecular formula C15H29N5O5 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID18305235
Molecular FormulaC15H29N5O5
Molecular Weight359.43 g/mol
Exact Mass359.22
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CNC(=O)CNC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C15H29N5O5/c1-9(2)13(15(24)25)20-12(22)8-18-11(21)7-19-14(23)10(17)5-3-4-6-16/h9-10,13H,3-8,16-17H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)
InChIKeyLFCUIDARSGFWET-UHFFFAOYSA-N
XLogP-2.10
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18305179
(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 10041460
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18304846
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
CID 140776126
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18305124
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18243533
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid
CID 18302481
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18305463
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18305388
(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
CID 134826235

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 18305235) is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CNC(=O)CNC(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is LFCUIDARSGFWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O5/c1-9(2)13(15(24)25)20-12(22)8-18-11(21)7-19-14(23)10(17)5-3-4-6-16/h9-10,13H,3-8,16-17H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 359.43 g/mol, XLogP of -2.10, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18305235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).