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

C21H34N4O4 — CID 18222179

IUPAC2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H34N4O4/c1-14(2)12-16(23)19(26)24-17(10-6-7-11-22)20(27)25-18(21(28)29)13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13,22-23H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyQNTJIDXQHWUBKC-UHFFFAOYSA-N
MW406.53 g/mol
LogP0.79
Rot. Bonds13

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

2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18222179) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
PubChem CID18222179
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H34N4O4/c1-14(2)12-16(23)19(26)24-17(10-6-7-11-22)20(27)25-18(21(28)29)13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13,22-23H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyQNTJIDXQHWUBKC-UHFFFAOYSA-N
XLogP0.79
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18298816
4-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoic acid
CID 22703874
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22704704
6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22702721
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18306924
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18299669
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298585
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18299409
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18480988
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18222179) is 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is QNTJIDXQHWUBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-14(2)12-16(23)19(26)24-17(10-6-7-11-22)20(27)25-18(21(28)29)13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13,22-23H2,1-2H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 406.53 g/mol, XLogP of 0.79, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18222179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).