(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

C18H26N2O3 — CID 946848

IUPAC(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C18H26N2O3/c1-13(2)16(17(21)22)19-18(23)20-10-8-15(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)(H,21,22)/t16-/m0/s1
InChIKeyRZJJBYLCZZUUJP-INIZCTEOSA-N
MW318.42 g/mol
LogP2.76
Rot. Bonds5

About (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 946848) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID946848
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C18H26N2O3/c1-13(2)16(17(21)22)19-18(23)20-10-8-15(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)(H,21,22)/t16-/m0/s1
InChIKeyRZJJBYLCZZUUJP-INIZCTEOSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 946848) is (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is RZJJBYLCZZUUJP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)16(17(21)22)19-18(23)20-10-8-15(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 946848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).