2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid

C20H27N3O5 — CID 119220485

IUPAC2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)C1
InChIInChI=1S/C20H27N3O5/c1-20(2,3)19(28)23-10-4-5-14(12-23)18(27)22-15-8-6-13(7-9-15)17(26)21-11-16(24)25/h6-9,14H,4-5,10-12H2,1-3H3,(H,21,26)(H,22,27)(H,24,25)
InChIKeyQBLXLDPASSNTHF-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.72
Rot. Bonds5

About 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid

2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid (PubChem CID 119220485) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid
PubChem CID119220485
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)C1
InChIInChI=1S/C20H27N3O5/c1-20(2,3)19(28)23-10-4-5-14(12-23)18(27)22-15-8-6-13(7-9-15)17(26)21-11-16(24)25/h6-9,14H,4-5,10-12H2,1-3H3,(H,21,26)(H,22,27)(H,24,25)
InChIKeyQBLXLDPASSNTHF-UHFFFAOYSA-N
XLogP1.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid
CID 119220408
methyl 2-[[4-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55607181
(3R)-1-(2,2-dimethylpropanoyl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 94857499
2-[[2-[4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224466
N-(3,4-dimethylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47984504
tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857626
4-[(1-carbamoylpiperidine-3-carbonyl)amino]benzoic acid
CID 43170125
N-(4-acetylphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344318
(3S)-3-N-[4-(methylcarbamoyl)phenyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9091528
(3S)-N-(3-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857593
2-methoxy-2-methyl-3-oxo-3-[3-(phenylcarbamoyl)piperidin-1-yl]propanoic acid
CID 146135967

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid (CID 119220485) is 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid is CC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)C1.
What is the InChIKey of 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid?
The InChIKey is QBLXLDPASSNTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-20(2,3)19(28)23-10-4-5-14(12-23)18(27)22-15-8-6-13(7-9-15)17(26)21-11-16(24)25/h6-9,14H,4-5,10-12H2,1-3H3,(H,21,26)(H,22,27)(H,24,25).
What are the key properties of 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 119220485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).