2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid

C18H28N4O4 — CID 18222554

IUPAC2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C18H28N4O4/c1-12(18(25)26)21-17(24)15(11-13-7-3-2-4-8-13)22-16(23)14(20)9-5-6-10-19/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyALEVUGKHINJNIF-UHFFFAOYSA-N
MW364.45 g/mol
LogP-0.24
Rot. Bonds11

About 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid

2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 18222554) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
PubChem CID18222554
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C18H28N4O4/c1-12(18(25)26)21-17(24)15(11-13-7-3-2-4-8-13)22-16(23)14(20)9-5-6-10-19/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyALEVUGKHINJNIF-UHFFFAOYSA-N
XLogP-0.24
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic 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

4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697245
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18306127
2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22057688
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18302586
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10414564
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18307725
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18309303
(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-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid (CID 18222554) is 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is ALEVUGKHINJNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-12(18(25)26)21-17(24)15(11-13-7-3-2-4-8-13)22-16(23)14(20)9-5-6-10-19/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid?
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 364.45 g/mol, XLogP of -0.24, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18222554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).