(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C15H21NO4 — CID 28958417

IUPAC(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C15H21NO4/c17-11-7-5-10(6-8-11)9-13(15(19)20)16-12-3-1-2-4-14(12)18/h5-8,12-14,16-18H,1-4,9H2,(H,19,20)/t12-,13+,14-/m1/s1
InChIKeyQRSDCRWUDLDWEA-HZSPNIEDSA-N
MW279.34 g/mol
LogP1.28
Rot. Bonds5

About (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 28958417) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID28958417
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C15H21NO4/c17-11-7-5-10(6-8-11)9-13(15(19)20)16-12-3-1-2-4-14(12)18/h5-8,12-14,16-18H,1-4,9H2,(H,19,20)/t12-,13+,14-/m1/s1
InChIKeyQRSDCRWUDLDWEA-HZSPNIEDSA-N
XLogP1.28
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
(2R)-2-amino-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 104905091
N-(2-hydroxycyclohexyl)-2-(4-hydroxyphenyl)acetamide
CID 62361084
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 7088098
N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
CID 71352551
(2R)-2-(cyclobutylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104904500
(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 92860744
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
2-(cyclopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61187927
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 28958417) is (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)N[C@@H]1CCCC[C@H]1O.
What is the InChIKey of (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is QRSDCRWUDLDWEA-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H21NO4/c17-11-7-5-10(6-8-11)9-13(15(19)20)16-12-3-1-2-4-14(12)18/h5-8,12-14,16-18H,1-4,9H2,(H,19,20)/t12-,13+,14-/m1/s1.
What are the key properties of (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 28958417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).