(2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid

C23H35N3O4 — CID 100675921

IUPAC(2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid
SMILESCCCCCC[C@@](C)(NC(=O)C1CCN(C(=O)Nc2cccc(C)c2)CC1)C(=O)O
InChIInChI=1S/C23H35N3O4/c1-4-5-6-7-13-23(3,21(28)29)25-20(27)18-11-14-26(15-12-18)22(30)24-19-10-8-9-17(2)16-19/h8-10,16,18H,4-7,11-15H2,1-3H3,(H,24,30)(H,25,27)(H,28,29)/t23-/m1/s1
InChIKeyQDWKZZGSWOBHAL-HSZRJFAPSA-N
MW417.55 g/mol
LogP4.17
Rot. Bonds9

About (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid

(2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid (PubChem CID 100675921) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid
PubChem CID100675921
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid
SMILESCCCCCC[C@@](C)(NC(=O)C1CCN(C(=O)Nc2cccc(C)c2)CC1)C(=O)O
InChIInChI=1S/C23H35N3O4/c1-4-5-6-7-13-23(3,21(28)29)25-20(27)18-11-14-26(15-12-18)22(30)24-19-10-8-9-17(2)16-19/h8-10,16,18H,4-7,11-15H2,1-3H3,(H,24,30)(H,25,27)(H,28,29)/t23-/m1/s1
InChIKeyQDWKZZGSWOBHAL-HSZRJFAPSA-N
XLogP4.17
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
4-N-methyl-1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 84531623
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 16645831
2-methyl-2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119191915
4-N-[2-(3-ethylpiperidin-1-yl)-2-methylpropyl]-1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 86936225
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
4-N-(4-pentylphenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26776914
4-(2-methylbutan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 130320192
4-(1-aminoethyl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 63596208
1-N-(3-methylphenyl)-4-N-(2-phenoxyphenyl)piperidine-1,4-dicarboxamide
CID 60541262

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid?
The IUPAC name of (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid (CID 100675921) is (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid?
The canonical SMILES for (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid is CCCCCC[C@@](C)(NC(=O)C1CCN(C(=O)Nc2cccc(C)c2)CC1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid?
The InChIKey is QDWKZZGSWOBHAL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-5-6-7-13-23(3,21(28)29)25-20(27)18-11-14-26(15-12-18)22(30)24-19-10-8-9-17(2)16-19/h8-10,16,18H,4-7,11-15H2,1-3H3,(H,24,30)(H,25,27)(H,28,29)/t23-/m1/s1.
What are the key properties of (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid?
(2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid has a molecular weight of 417.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[[1-[(3-methylphenyl)carbamoyl]piperidine-4-carbonyl]amino]octanoic acid is sourced from PubChem (CID 100675921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).