2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid

C16H21NO4 — CID 504887

IUPAC2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C16H21NO4/c1-12(2)17(15(19)11-14(18)16(20)21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,20,21)
InChIKeyKABPBLSSLGPYGV-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.90
Rot. Bonds8

About 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid

2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid (PubChem CID 504887) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid
PubChem CID504887
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C16H21NO4/c1-12(2)17(15(19)11-14(18)16(20)21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,20,21)
InChIKeyKABPBLSSLGPYGV-UHFFFAOYSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Methyl-piperidin-4-yl)-N-phenethyl-succinamic acid
CID 24746964
4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
4-Oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyric acid
CID 757169
Butyric acid, 4-(4-benzylpiperidin-1-yl)-4-oxo-
CID 756909
4-[Methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504885
N,N-Dibenzyl-2-oxo-succinamic acid
CID 504938
N-Benzyl-2-oxo-N-phenethyl-succinamic acid
CID 504939
4-[Benzyl(isopentyl)amino]-2,4-dioxo-butanoic acid
CID 504943
Tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate
CID 505548
4-[2,2-Bis(4-fluorophenyl)ethyl-methylamino]-2,4-dioxobutanoic acid
CID 9968889
4-[[3-[(4-Fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid
CID 10268979
Methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate
CID 90684752

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid (CID 504887) is 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCc1ccccc1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid?
The InChIKey is KABPBLSSLGPYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(2)17(15(19)11-14(18)16(20)21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,20,21).
What are the key properties of 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid?
2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 504887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).