2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid

C18H24ClN3O5 — CID 120977860

IUPAC2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid
SMILESCCC(NC(=O)CCC(=O)NCCNC(C)=O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O5/c1-3-18(17(26)27,13-4-6-14(19)7-5-13)22-16(25)9-8-15(24)21-11-10-20-12(2)23/h4-7H,3,8-11H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)
InChIKeyYXZGIKHIBBCKHL-UHFFFAOYSA-N
MW397.86 g/mol
LogP1.18
Rot. Bonds10

About 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid

2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid (PubChem CID 120977860) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid
PubChem CID120977860
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid
SMILESCCC(NC(=O)CCC(=O)NCCNC(C)=O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O5/c1-3-18(17(26)27,13-4-6-14(19)7-5-13)22-16(25)9-8-15(24)21-11-10-20-12(2)23/h4-7H,3,8-11H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)
InChIKeyYXZGIKHIBBCKHL-UHFFFAOYSA-N
XLogP1.18
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 120977719
2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
CID 120977675
2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 120977758
2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
CID 120977695
2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
CID 120977669
2-(4-chlorophenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]butanoic acid
CID 120977689
2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 120977685
2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 119254104
2-(4-chlorophenyl)-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 120977802
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 108808125
2-(4-chlorophenyl)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]butanoic acid
CID 120977883
(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118751

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid?
The IUPAC name of 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid (CID 120977860) is 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid.
What is the SMILES notation for 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid?
The canonical SMILES for 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid is CCC(NC(=O)CCC(=O)NCCNC(C)=O)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid?
The InChIKey is YXZGIKHIBBCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-3-18(17(26)27,13-4-6-14(19)7-5-13)22-16(25)9-8-15(24)21-11-10-20-12(2)23/h4-7H,3,8-11H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid?
2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid has a molecular weight of 397.86 g/mol, XLogP of 1.18, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid is sourced from PubChem (CID 120977860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).