(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid

C16H22N2O3 — CID 663469

IUPAC(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-7-5-6-10-18(12)16(21)17-14(15(19)20)11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1
InChIKeySZMNRBWISCWRMX-PYMCNQPYSA-N
MW290.36 g/mol
LogP2.27
Rot. Bonds4

About (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 663469) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID663469
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-7-5-6-10-18(12)16(21)17-14(15(19)20)11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1
InChIKeySZMNRBWISCWRMX-PYMCNQPYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid (CID 663469) is (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid is CC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is SZMNRBWISCWRMX-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-7-5-6-10-18(12)16(21)17-14(15(19)20)11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 663469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).