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

C16H31N5O7 — CID 18302637

IUPAC2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H31N5O7/c1-8(19-14(25)10(18)5-3-4-6-17)13(24)20-11(7-22)15(26)21-12(9(2)23)16(27)28/h8-12,22-23H,3-7,17-18H2,1-2H3,(H,19,25)(H,20,24)(H,21,26)(H,27,28)
InChIKeyWKSFACNVLQCAFB-UHFFFAOYSA-N
MW405.45 g/mol
LogP-3.63
Rot. Bonds13

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

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18302637) has the molecular formula C16H31N5O7 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18302637
Molecular FormulaC16H31N5O7
Molecular Weight405.45 g/mol
Exact Mass405.22
IUPAC Name2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H31N5O7/c1-8(19-14(25)10(18)5-3-4-6-17)13(24)20-11(7-22)15(26)21-12(9(2)23)16(27)28/h8-12,22-23H,3-7,17-18H2,1-2H3,(H,19,25)(H,20,24)(H,21,26)(H,27,28)
InChIKeyWKSFACNVLQCAFB-UHFFFAOYSA-N
XLogP-3.63
TPSA217.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 5-3.63
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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Related Compounds

2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558
4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303518
3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246742
(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 24856953
(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 145456786
(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-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22700885
2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18308250
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 175735226
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18236958
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18305388
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (CID 18302637) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is WKSFACNVLQCAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O7/c1-8(19-14(25)10(18)5-3-4-6-17)13(24)20-11(7-22)15(26)21-12(9(2)23)16(27)28/h8-12,22-23H,3-7,17-18H2,1-2H3,(H,19,25)(H,20,24)(H,21,26)(H,27,28).
What are the key properties of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 405.45 g/mol, XLogP of -3.63, 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)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18302637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).