2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C22H35N5O6 — CID 18237971

IUPAC2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H35N5O6/c1-13(24)19(29)26-17(12-15-8-4-3-5-9-15)21(31)25-16(10-6-7-11-23)20(30)27-18(14(2)28)22(32)33/h3-5,8-9,13-14,16-18,28H,6-7,10-12,23-24H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33)
InChIKeyQIFACYIMDUZGCE-UHFFFAOYSA-N
MW465.55 g/mol
LogP-1.37
Rot. Bonds14

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18237971) has the molecular formula C22H35N5O6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18237971
Molecular FormulaC22H35N5O6
Molecular Weight465.55 g/mol
Exact Mass465.26
IUPAC Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H35N5O6/c1-13(24)19(29)26-17(12-15-8-4-3-5-9-15)21(31)25-16(10-6-7-11-23)20(30)27-18(14(2)28)22(32)33/h3-5,8-9,13-14,16-18,28H,6-7,10-12,23-24H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33)
InChIKeyQIFACYIMDUZGCE-UHFFFAOYSA-N
XLogP-1.37
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 5-1.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18742537
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18307725
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 22657500
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18310116
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
CID 18237773
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18308915
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18307506
2-[[2-[[2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175340106
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18238762
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 18237971) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is QIFACYIMDUZGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O6/c1-13(24)19(29)26-17(12-15-8-4-3-5-9-15)21(31)25-16(10-6-7-11-23)20(30)27-18(14(2)28)22(32)33/h3-5,8-9,13-14,16-18,28H,6-7,10-12,23-24H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33).
What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 465.55 g/mol, XLogP of -1.37, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18237971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).