2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid

C18H24N2O6 — CID 70618807

IUPAC2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid
SMILESCCC(CC)(Cc1ccc(NC(C)=O)cc1)C(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C18H24N2O6/c1-4-18(5-2,17(26)20-14(15(22)23)16(24)25)10-12-6-8-13(9-7-12)19-11(3)21/h6-9,14H,4-5,10H2,1-3H3,(H,19,21)(H,20,26)(H,22,23)(H,24,25)
InChIKeySLDAWQDMPNWFLB-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.65
Rot. Bonds9

About 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid

2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid (PubChem CID 70618807) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid.

Molecular Properties

Compound Name2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid
PubChem CID70618807
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid
SMILESCCC(CC)(Cc1ccc(NC(C)=O)cc1)C(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C18H24N2O6/c1-4-18(5-2,17(26)20-14(15(22)23)16(24)25)10-12-6-8-13(9-7-12)19-11(3)21/h6-9,14H,4-5,10H2,1-3H3,(H,19,21)(H,20,26)(H,22,23)(H,24,25)
InChIKeySLDAWQDMPNWFLB-UHFFFAOYSA-N
XLogP1.65
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,2-dimethylpropyl)phenyl]acetamide
CID 825793
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107564044
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107563002
N-[4-[(4-acetamidophenyl)methyl]phenyl]-2-methylpropanamide
CID 130256848
2-[(4-acetamidophenyl)methyl-methylamino]butanoic acid
CID 65068255
4-(4-acetamidophenyl)-3-(ethylamino)butanoic acid
CID 82350787
4-(4-acetamidophenyl)-3-bromobutanoic acid
CID 82351983
4-(4-acetamidophenyl)-3-aminobutanoic acid
CID 82350791
2-(4-acetamidophenyl)-N-[(1R)-1-phenylbutyl]acetamide
CID 27856977
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
N-[4-[(1-phenylpropylamino)methyl]phenyl]acetamide
CID 62049518
2-[[2-(4-acetamidophenyl)acetyl]amino]-2-phenylacetic acid
CID 108804747

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid?
The IUPAC name of 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid (CID 70618807) is 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid.
What is the SMILES notation for 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid?
The canonical SMILES for 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid is CCC(CC)(Cc1ccc(NC(C)=O)cc1)C(=O)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid?
The InChIKey is SLDAWQDMPNWFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-18(5-2,17(26)20-14(15(22)23)16(24)25)10-12-6-8-13(9-7-12)19-11(3)21/h6-9,14H,4-5,10H2,1-3H3,(H,19,21)(H,20,26)(H,22,23)(H,24,25).
What are the key properties of 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid?
2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid has a molecular weight of 364.40 g/mol, XLogP of 1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-acetamidophenyl)methyl]-2-ethylbutanoyl]amino]propanedioic acid is sourced from PubChem (CID 70618807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).