(2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid

C18H28N2O6 — CID 70375561

IUPAC(2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid
SMILESCCN(CC)[C@@H](CNC(=O)c1ccc(OCOCCOC)cc1)C(=O)O
InChIInChI=1S/C18H28N2O6/c1-4-20(5-2)16(18(22)23)12-19-17(21)14-6-8-15(9-7-14)26-13-25-11-10-24-3/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKeyCLQGHYBCNMDEJW-INIZCTEOSA-N
MW368.43 g/mol
LogP1.21
Rot. Bonds13

About (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid

(2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid (PubChem CID 70375561) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid
PubChem CID70375561
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Name(2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid
SMILESCCN(CC)[C@@H](CNC(=O)c1ccc(OCOCCOC)cc1)C(=O)O
InChIInChI=1S/C18H28N2O6/c1-4-20(5-2)16(18(22)23)12-19-17(21)14-6-8-15(9-7-14)26-13-25-11-10-24-3/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKeyCLQGHYBCNMDEJW-INIZCTEOSA-N
XLogP1.21
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)-3-[(4-hydroxybenzoyl)amino]propanoic acid
CID 70375568
N-ethyl-4-(2-methoxyethoxy)benzamide
CID 15943034
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
4-butoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 2265354
1-N-[2-(2-methoxyethoxy)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide;molecular hydrogen
CID 166130832
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide
CID 107156509
methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
CID 103492843
4-butoxy-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 2433841
4-(2-methoxyethoxymethoxy)phenol
CID 21223145
N,N-diethyl-4-(2-methoxyethoxy)benzamide
CID 17353475
N-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-propoxybenzamide
CID 31322613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid (CID 70375561) is (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid is CCN(CC)[C@@H](CNC(=O)c1ccc(OCOCCOC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid?
The InChIKey is CLQGHYBCNMDEJW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-4-20(5-2)16(18(22)23)12-19-17(21)14-6-8-15(9-7-14)26-13-25-11-10-24-3/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid?
(2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid has a molecular weight of 368.43 g/mol, XLogP of 1.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)-3-[[4-(2-methoxyethoxymethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 70375561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).