(2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid

C19H27NO4 — CID 125156207

IUPAC(2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C19H27NO4/c1-19(2,12-13-8-10-15(21)11-9-13)20-17(22)16(18(23)24)14-6-4-3-5-7-14/h8-11,14,16,21H,3-7,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m1/s1
InChIKeyIERVRPYWLUCURI-MRXNPFEDSA-N
MW333.43 g/mol
LogP3.11
Rot. Bonds6

About (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid

(2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 125156207) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid
PubChem CID125156207
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C19H27NO4/c1-19(2,12-13-8-10-15(21)11-9-13)20-17(22)16(18(23)24)14-6-4-3-5-7-14/h8-11,14,16,21H,3-7,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m1/s1
InChIKeyIERVRPYWLUCURI-MRXNPFEDSA-N
XLogP3.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69495970
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
2-[cyclohexyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174492426
(2S)-2-amino-N-(1-cyclobutylethyl)-3-(4-hydroxyphenyl)propanamide
CID 104871348
2-(cyclopentylamino)-4-(4-hydroxyphenyl)-2-methylbutanamide
CID 61001363
(2R)-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)-2-phenylpropanamide
CID 97436317
methyl 2-cyclohexyl-2-[[3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]acetate
CID 91596177
N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
CID 71352551
1-cyclopentyl-3-[2-(4-hydroxyphenyl)-1,1-bis(3-methylphenyl)ethyl]urea
CID 71128049
2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 175252899

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid (CID 125156207) is (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid is CC(C)(Cc1ccc(O)cc1)NC(=O)[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is IERVRPYWLUCURI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,12-13-8-10-15(21)11-9-13)20-17(22)16(18(23)24)14-6-4-3-5-7-14/h8-11,14,16,21H,3-7,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid?
(2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 125156207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).