(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

C21H34N2O3 — CID 135153231

IUPAC(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCOC1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2N)CC1
InChIInChI=1S/C21H34N2O3/c1-14(2)13-23(17-6-8-18(26-4)9-7-17)20-10-5-16(12-19(20)22)15(3)11-21(24)25/h5,10,12,14-15,17-18H,6-9,11,13,22H2,1-4H3,(H,24,25)/t15-,17?,18?/m1/s1
InChIKeyWPLXVHVGLLYHFS-FAEJEUNOSA-N
MW362.51 g/mol
LogP4.27
Rot. Bonds8

About (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid (PubChem CID 135153231) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
PubChem CID135153231
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCOC1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2N)CC1
InChIInChI=1S/C21H34N2O3/c1-14(2)13-23(17-6-8-18(26-4)9-7-17)20-10-5-16(12-19(20)22)15(3)11-21(24)25/h5,10,12,14-15,17-18H,6-9,11,13,22H2,1-4H3,(H,24,25)/t15-,17?,18?/m1/s1
InChIKeyWPLXVHVGLLYHFS-FAEJEUNOSA-N
XLogP4.27
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153174
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
(3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135171825
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
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
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
CID 135171991
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
methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate
CID 142383573
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
CID 126722123

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid (CID 135153231) is (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid is COC1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2N)CC1.
What is the InChIKey of (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The InChIKey is WPLXVHVGLLYHFS-FAEJEUNOSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-14(2)13-23(17-6-8-18(26-4)9-7-17)20-10-5-16(12-19(20)22)15(3)11-21(24)25/h5,10,12,14-15,17-18H,6-9,11,13,22H2,1-4H3,(H,24,25)/t15-,17?,18?/m1/s1.
What are the key properties of (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135153231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).