2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid

C11H22N4O5 — CID 18221080

IUPAC2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
SMILESNCCCCC(NC(=O)CN)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H22N4O5/c12-4-2-1-3-7(14-9(17)5-13)10(18)15-8(6-16)11(19)20/h7-8,16H,1-6,12-13H2,(H,14,17)(H,15,18)(H,19,20)
InChIKeyNTBOEZICHOSJEE-UHFFFAOYSA-N
MW290.32 g/mol
LogP-2.88
Rot. Bonds10

About 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18221080) has the molecular formula C11H22N4O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18221080
Molecular FormulaC11H22N4O5
Molecular Weight290.32 g/mol
Exact Mass290.16
IUPAC Name2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
SMILESNCCCCC(NC(=O)CN)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H22N4O5/c12-4-2-1-3-7(14-9(17)5-13)10(18)15-8(6-16)11(19)20/h7-8,16H,1-6,12-13H2,(H,14,17)(H,15,18)(H,19,20)
InChIKeyNTBOEZICHOSJEE-UHFFFAOYSA-N
XLogP-2.88
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.32
LogP ≤ 5-2.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18486171
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18492467
6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18487434
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18491270
6-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18490768
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18489263
2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18221139
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145434364
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18489113
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 145457816
(2S)-5-amino-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-oxopentanoic acid
CID 145455653

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 18221080) is 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid is NCCCCC(NC(=O)CN)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is NTBOEZICHOSJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O5/c12-4-2-1-3-7(14-9(17)5-13)10(18)15-8(6-16)11(19)20/h7-8,16H,1-6,12-13H2,(H,14,17)(H,15,18)(H,19,20).
What are the key properties of 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid?
2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 290.32 g/mol, XLogP of -2.88, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18221080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).