(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid

C19H28N2O3 — CID 72910352

IUPAC(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
SMILESCC(C)N1CCC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C19H28N2O3/c1-14(2)21-10-8-16(9-11-21)13-18(22)20-17(19(23)24)12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyWDDJMPKOICZUON-KRWDZBQOSA-N
MW332.44 g/mol
LogP2.31
Rot. Bonds7

About (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid

(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid (PubChem CID 72910352) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
PubChem CID72910352
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
SMILESCC(C)N1CCC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C19H28N2O3/c1-14(2)21-10-8-16(9-11-21)13-18(22)20-17(19(23)24)12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyWDDJMPKOICZUON-KRWDZBQOSA-N
XLogP2.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 72936509
2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
2-(2,5-difluorophenyl)-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]acetic acid
CID 72858268
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
1-phenyl-3-(1-propan-2-ylpiperidin-4-yl)propan-2-ol
CID 18713539
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 120782370
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate
CID 134355725
(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367288
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
(2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide
CID 11531121

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid (CID 72910352) is (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid is CC(C)N1CCC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid?
The InChIKey is WDDJMPKOICZUON-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(2)21-10-8-16(9-11-21)13-18(22)20-17(19(23)24)12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid has a molecular weight of 332.44 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 72910352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).