2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid

C19H35N5O7 — CID 18236768

IUPAC2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H35N5O7/c1-10(2)8-13(23-16(27)11(3)21)18(29)22-12(6-4-5-7-20)17(28)24-14(19(30)31)9-15(25)26/h10-14H,4-9,20-21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31)
InChIKeyAZHPCNGFXQJVKX-UHFFFAOYSA-N
MW445.52 g/mol
LogP-1.48
Rot. Bonds15

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18236768) has the molecular formula C19H35N5O7 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
PubChem CID18236768
Molecular FormulaC19H35N5O7
Molecular Weight445.52 g/mol
Exact Mass445.25
IUPAC Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H35N5O7/c1-10(2)8-13(23-16(27)11(3)21)18(29)22-12(6-4-5-7-20)17(28)24-14(19(30)31)9-15(25)26/h10-14H,4-9,20-21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31)
InChIKeyAZHPCNGFXQJVKX-UHFFFAOYSA-N
XLogP-1.48
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 5-1.48
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)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18236775
2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid
CID 18218444
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18236770
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237144
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 101204315
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid
CID 18236945
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 22656670
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614
2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18237070
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 101453067
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237156

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18236768) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?
The InChIKey is AZHPCNGFXQJVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7/c1-10(2)8-13(23-16(27)11(3)21)18(29)22-12(6-4-5-7-20)17(28)24-14(19(30)31)9-15(25)26/h10-14H,4-9,20-21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31).
What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 445.52 g/mol, XLogP of -1.48, 15 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)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18236768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).