2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C17H33N5O6 — CID 18238768

IUPAC2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
SMILESCC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H33N5O6/c1-9(2)13(17(27)28)22-15(25)11(6-4-5-7-18)20-16(26)12(8-23)21-14(24)10(3)19/h9-13,23H,4-8,18-19H2,1-3H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)
InChIKeyIEXNUFMJROPQFG-UHFFFAOYSA-N
MW403.48 g/mol
LogP-2.35
Rot. Bonds13

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 18238768) has the molecular formula C17H33N5O6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
PubChem CID18238768
Molecular FormulaC17H33N5O6
Molecular Weight403.48 g/mol
Exact Mass403.24
IUPAC Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
SMILESCC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H33N5O6/c1-9(2)13(17(27)28)22-15(25)11(6-4-5-7-18)20-16(26)12(8-23)21-14(24)10(3)19/h9-13,23H,4-8,18-19H2,1-3H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)
InChIKeyIEXNUFMJROPQFG-UHFFFAOYSA-N
XLogP-2.35
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 5-2.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18237247
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18239168
2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 18237079
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 175735286
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697303
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18482993
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18239240
(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
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18238609
2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18219977
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid
CID 18238756

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 18238768) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IEXNUFMJROPQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6/c1-9(2)13(17(27)28)22-15(25)11(6-4-5-7-18)20-16(26)12(8-23)21-14(24)10(3)19/h9-13,23H,4-8,18-19H2,1-3H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28).
What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 403.48 g/mol, XLogP of -2.35, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18238768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).