6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid

C16H24N2O3 — CID 70550691

IUPAC6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-18(11-7-3-6-10-15(19)20)16(21)14(17)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12,17H2,1H3,(H,19,20)
InChIKeyDCRKSBFUAILCEV-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.66
Rot. Bonds9

About 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid

6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid (PubChem CID 70550691) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
PubChem CID70550691
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-18(11-7-3-6-10-15(19)20)16(21)14(17)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12,17H2,1H3,(H,19,20)
InChIKeyDCRKSBFUAILCEV-UHFFFAOYSA-N
XLogP1.66
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119328123
methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
CID 60947770
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277
(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
CID 90108351
(2S)-2-amino-N-ethyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119314932
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
2-amino-N-(5-hydroxypentyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 107199354
(2S)-2-amino-N-methyl-N-(4-phenylbutyl)butanamide
CID 79024406
(2R)-2-amino-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 78984867
3-[(2-amino-3-phenylpropanoyl)-tert-butylamino]propanoic acid
CID 61161087

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid?
The IUPAC name of 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid (CID 70550691) is 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid?
The canonical SMILES for 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid is CN(CCCCCC(=O)O)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid?
The InChIKey is DCRKSBFUAILCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-18(11-7-3-6-10-15(19)20)16(21)14(17)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12,17H2,1H3,(H,19,20).
What are the key properties of 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid?
6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid is sourced from PubChem (CID 70550691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).