(2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid

C19H24N2O5 — CID 18638878

IUPAC(2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid
SMILESCN(CCC(=O)N1CC=CCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H24N2O5/c1-20(13-10-17(22)21-11-6-3-7-12-21)19(25)26-16(18(23)24)14-15-8-4-2-5-9-15/h2-6,8-9,16H,7,10-14H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyDQZXIWMIHFFONY-INIZCTEOSA-N
MW360.41 g/mol
LogP1.93
Rot. Bonds7

About (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid

(2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid (PubChem CID 18638878) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid
PubChem CID18638878
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid
SMILESCN(CCC(=O)N1CC=CCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H24N2O5/c1-20(13-10-17(22)21-11-6-3-7-12-21)19(25)26-16(18(23)24)14-15-8-4-2-5-9-15/h2-6,8-9,16H,7,10-14H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyDQZXIWMIHFFONY-INIZCTEOSA-N
XLogP1.93
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]oxy-3-phenylpropanoic acid
CID 19753755
(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid
CID 22845543
benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
CID 57107304
(2S)-2-[methyl-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638877
2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid
CID 19753965
benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
CID 18639020
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638910
(2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid
CID 18638843
(2S)-2-[[methyl-(3-morpholin-4-yl-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 22858674
[methyl-(3-morpholin-4-yl-3-oxopropyl)carbamoyl] 3-phenylpropaneperoxoate
CID 57083909
4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 114411559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid (CID 18638878) is (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid is CN(CCC(=O)N1CC=CCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid?
The InChIKey is DQZXIWMIHFFONY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-20(13-10-17(22)21-11-6-3-7-12-21)19(25)26-16(18(23)24)14-15-8-4-2-5-9-15/h2-6,8-9,16H,7,10-14H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid?
(2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid has a molecular weight of 360.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 18638878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).