6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid

C18H36N4O4 — CID 18222143

IUPAC6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C18H36N4O4/c1-5-12(4)15(22-16(23)13(20)10-11(2)3)17(24)21-14(18(25)26)8-6-7-9-19/h11-15H,5-10,19-20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyHNDWYLYAYNBWMP-UHFFFAOYSA-N
MW372.51 g/mol
LogP0.59
Rot. Bonds13

About 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18222143) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid
PubChem CID18222143
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Name6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C18H36N4O4/c1-5-12(4)15(22-16(23)13(20)10-11(2)3)17(24)21-14(18(25)26)8-6-7-9-19/h11-15H,5-10,19-20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyHNDWYLYAYNBWMP-UHFFFAOYSA-N
XLogP0.59
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18298933
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 22706242
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18306457
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 22706243
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22706258
2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18298971
6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 22655881
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18298924
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 15983125
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid
CID 22706246
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145453607
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18306257

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18222143) is 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid?
The InChIKey is HNDWYLYAYNBWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4/c1-5-12(4)15(22-16(23)13(20)10-11(2)3)17(24)21-14(18(25)26)8-6-7-9-19/h11-15H,5-10,19-20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid?
6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 372.51 g/mol, XLogP of 0.59, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18222143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).