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

C20H39N5O5 — CID 22706246

IUPAC2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)O
InChIInChI=1S/C20H39N5O5/c1-5-13(4)17(25-18(28)14(22)10-12(2)3)20(30)24-15(8-6-7-9-21)19(29)23-11-16(26)27/h12-15,17H,5-11,21-22H2,1-4H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)
InChIKeyVBAFCGIAONSMTI-UHFFFAOYSA-N
MW429.56 g/mol
LogP-0.29
Rot. Bonds15

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

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 22706246) has the molecular formula C20H39N5O5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid
PubChem CID22706246
Molecular FormulaC20H39N5O5
Molecular Weight429.56 g/mol
Exact Mass429.30
IUPAC Name2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)O
InChIInChI=1S/C20H39N5O5/c1-5-13(4)17(25-18(28)14(22)10-12(2)3)20(30)24-15(8-6-7-9-21)19(29)23-11-16(26)27/h12-15,17H,5-11,21-22H2,1-4H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)
InChIKeyVBAFCGIAONSMTI-UHFFFAOYSA-N
XLogP-0.29
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 22706242
6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18222143
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18298933
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22706086
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22706258
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18306174
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 22706046
2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18298971
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 22706243
(4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 10122855
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid
CID 22704267
3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254313

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid (CID 22706246) is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid?
The InChIKey is VBAFCGIAONSMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O5/c1-5-13(4)17(25-18(28)14(22)10-12(2)3)20(30)24-15(8-6-7-9-21)19(29)23-11-16(26)27/h12-15,17H,5-11,21-22H2,1-4H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27).
What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid?
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 429.56 g/mol, XLogP of -0.29, 15 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-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 22706246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).