(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid

C18H26N2O4 — CID 72936509

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCC(C)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-12(2)20-9-7-14(8-10-20)17(22)19-16(18(23)24)11-13-3-5-15(21)6-4-13/h3-6,12,14,16,21H,7-11H2,1-2H3,(H,19,22)(H,23,24)/t16-/m0/s1
InChIKeyLGGSVQIGEOBOBX-INIZCTEOSA-N
MW334.42 g/mol
LogP1.62
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid (PubChem CID 72936509) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
PubChem CID72936509
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCC(C)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-12(2)20-9-7-14(8-10-20)17(22)19-16(18(23)24)11-13-3-5-15(21)6-4-13/h3-6,12,14,16,21H,7-11H2,1-2H3,(H,19,22)(H,23,24)/t16-/m0/s1
InChIKeyLGGSVQIGEOBOBX-INIZCTEOSA-N
XLogP1.62
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
CID 104905636
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109
(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 146875903
(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
CID 72910352
3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R)-2-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 97271919
(2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 102008985
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid (CID 72936509) is (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid is CC(C)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid?
The InChIKey is LGGSVQIGEOBOBX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)20-9-7-14(8-10-20)17(22)19-16(18(23)24)11-13-3-5-15(21)6-4-13/h3-6,12,14,16,21H,7-11H2,1-2H3,(H,19,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 72936509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).