2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid

C17H29N5O9 — CID 18304437

IUPAC2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O9/c18-6-2-1-3-9(19)15(28)22-10(4-5-13(24)25)16(29)20-8-12(23)21-11(17(30)31)7-14(26)27/h9-11H,1-8,18-19H2,(H,20,29)(H,21,23)(H,22,28)(H,24,25)(H,26,27)(H,30,31)
InChIKeyDCOIVHYMQYMUHQ-UHFFFAOYSA-N
MW447.45 g/mol
LogP-3.05
Rot. Bonds16

About 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18304437) has the molecular formula C17H29N5O9 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID18304437
Molecular FormulaC17H29N5O9
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O9/c18-6-2-1-3-9(19)15(28)22-10(4-5-13(24)25)16(29)20-8-12(23)21-11(17(30)31)7-14(26)27/h9-11H,1-8,18-19H2,(H,20,29)(H,21,23)(H,22,28)(H,24,25)(H,26,27)(H,30,31)
InChIKeyDCOIVHYMQYMUHQ-UHFFFAOYSA-N
XLogP-3.05
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 5-3.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid
CID 18305183
5-amino-2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18303647
(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 86279385
2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 21259855
(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
(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid
CID 11582164
4-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18481297
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 46234745
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935
(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 25167013
4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 13385126
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 71296060

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid (CID 18304437) is 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid is NCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is DCOIVHYMQYMUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O9/c18-6-2-1-3-9(19)15(28)22-10(4-5-13(24)25)16(29)20-8-12(23)21-11(17(30)31)7-14(26)27/h9-11H,1-8,18-19H2,(H,20,29)(H,21,23)(H,22,28)(H,24,25)(H,26,27)(H,30,31).
What are the key properties of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 447.45 g/mol, XLogP of -3.05, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18304437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).