2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

C16H31N5O7 — CID 18749787

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

About 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (PubChem CID 18749787) has the molecular formula C16H31N5O7 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
PubChem CID18749787
Molecular FormulaC16H31N5O7
Molecular Weight405.45 g/mol
Exact Mass405.22
IUPAC Name2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C16H31N5O7/c1-8(16(27)28)19-14(25)11(7-22)21-13(24)10(5-3-4-6-17)20-15(26)12(18)9(2)23/h8-12,22-23H,3-7,17-18H2,1-2H3,(H,19,25)(H,20,26)(H,21,24)(H,27,28)
InChIKeyCFKRNWYOCZEATI-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'}

Analyze 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18749689
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18749570
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18751308
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18750107
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18751384
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18746604
4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18749604
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18751313
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18749510
4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18749492
2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18749500
(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175825405

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (CID 18749787) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is CC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?
The InChIKey is CFKRNWYOCZEATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O7/c1-8(16(27)28)19-14(25)11(7-22)21-13(24)10(5-3-4-6-17)20-15(26)12(18)9(2)23/h8-12,22-23H,3-7,17-18H2,1-2H3,(H,19,25)(H,20,26)(H,21,24)(H,27,28).
What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic 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-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 18749787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).