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

C15H29N5O7 — CID 18305388

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(CO)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C15H29N5O7/c1-8(22)12(15(26)27)20-14(25)10(7-21)19-11(23)6-18-13(24)9(17)4-2-3-5-16/h8-10,12,21-22H,2-7,16-17H2,1H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27)
InChIKeyYCAOKZAFOUKPHG-UHFFFAOYSA-N
MW391.43 g/mol
LogP-4.01
Rot. Bonds13

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

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18305388) has the molecular formula C15H29N5O7 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18305388
Molecular FormulaC15H29N5O7
Molecular Weight391.43 g/mol
Exact Mass391.21
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(CO)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C15H29N5O7/c1-8(22)12(15(26)27)20-14(25)10(7-21)19-11(23)6-18-13(24)9(17)4-2-3-5-16/h8-10,12,21-22H,2-7,16-17H2,1H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27)
InChIKeyYCAOKZAFOUKPHG-UHFFFAOYSA-N
XLogP-4.01
TPSA217.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 5-4.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265465
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18748128
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18302637
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid
CID 18302481
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18305179
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18305235
(4S)-4-amino-5-[[(2S)-1-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175716267
(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 10285160
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18305270
(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 145456786
(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 10041460
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18305140

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (CID 18305388) is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CO)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is YCAOKZAFOUKPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O7/c1-8(22)12(15(26)27)20-14(25)10(7-21)19-11(23)6-18-13(24)9(17)4-2-3-5-16/h8-10,12,21-22H,2-7,16-17H2,1H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 391.43 g/mol, XLogP of -4.01, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18305388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).