(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid

C23H37N3O4 — CID 135153174

IUPAC(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCOCCC(=O)N1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2N)CC1
InChIInChI=1S/C23H37N3O4/c1-16(2)15-26(19-7-10-25(11-8-19)22(27)9-12-30-4)21-6-5-18(14-20(21)24)17(3)13-23(28)29/h5-6,14,16-17,19H,7-13,15,24H2,1-4H3,(H,28,29)/t17-/m1/s1
InChIKeyWRGAZBJDBFCOOU-QGZVFWFLSA-N
MW419.57 g/mol
LogP3.34
Rot. Bonds10

About (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid

(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid (PubChem CID 135153174) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
PubChem CID135153174
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCOCCC(=O)N1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2N)CC1
InChIInChI=1S/C23H37N3O4/c1-16(2)15-26(19-7-10-25(11-8-19)22(27)9-12-30-4)21-6-5-18(14-20(21)24)17(3)13-23(28)29/h5-6,14,16-17,19H,7-13,15,24H2,1-4H3,(H,28,29)/t17-/m1/s1
InChIKeyWRGAZBJDBFCOOU-QGZVFWFLSA-N
XLogP3.34
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 142383605
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
CID 135171855
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
CID 157131708
3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 135153574
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid (CID 135153174) is (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid is COCCC(=O)N1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2N)CC1.
What is the InChIKey of (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid?
The InChIKey is WRGAZBJDBFCOOU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-16(2)15-26(19-7-10-25(11-8-19)22(27)9-12-30-4)21-6-5-18(14-20(21)24)17(3)13-23(28)29/h5-6,14,16-17,19H,7-13,15,24H2,1-4H3,(H,28,29)/t17-/m1/s1.
What are the key properties of (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid?
(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid has a molecular weight of 419.57 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135153174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).