2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid

C17H24N4O3 — CID 14275203

IUPAC2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)
InChIKeyRVKIPWVMZANZLI-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.74
Rot. Bonds9

About 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid

2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 14275203) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID14275203
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)
InChIKeyRVKIPWVMZANZLI-UHFFFAOYSA-N
XLogP0.74
TPSA134.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10276355
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 102301634
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10140609
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18306969
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11284002
2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18306719
4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303816
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18309392
(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175706884
4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303658
2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222498
2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18303202

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid (CID 14275203) is 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid is NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RVKIPWVMZANZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24).
What are the key properties of 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 332.40 g/mol, XLogP of 0.74, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 14275203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).