3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid

C16H23NO3 — CID 64912195

IUPAC3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNCC1CCCCC1O)c1ccccc1
InChIInChI=1S/C16H23NO3/c18-15-9-5-4-8-13(15)10-17-11-14(16(19)20)12-6-2-1-3-7-12/h1-3,6-7,13-15,17-18H,4-5,8-11H2,(H,19,20)
InChIKeyHIUBLQMZYYFIOS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.00
Rot. Bonds6

About 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid

3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid (PubChem CID 64912195) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid
PubChem CID64912195
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNCC1CCCCC1O)c1ccccc1
InChIInChI=1S/C16H23NO3/c18-15-9-5-4-8-13(15)10-17-11-14(16(19)20)12-6-2-1-3-7-12/h1-3,6-7,13-15,17-18H,4-5,8-11H2,(H,19,20)
InChIKeyHIUBLQMZYYFIOS-UHFFFAOYSA-N
XLogP2.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
CID 80600296
3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid
CID 81039158
3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid
CID 64560568
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
trans-(1S,2S)-2-[(benzylamino)methyl]cyclohexan-1-ol
CID 2733721
trans-(1R,2R)-2-[(benzylamino)methyl]cyclohexan-1-ol;hydrochloride
CID 12651711
trans-(1R,2R)-2-[(benzylamino)methyl]cyclooctan-1-ol
CID 13427956
2-[(benzylamino)methyl]cycloheptan-1-ol
CID 13427953
(2S)-N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-phenylpropanamide
CID 129445920
N-[(2-hydroxycyclohexyl)methyl]-2-methoxy-2-phenylacetamide
CID 64929493
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid (CID 64912195) is 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid is O=C(O)C(CNCC1CCCCC1O)c1ccccc1.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid?
The InChIKey is HIUBLQMZYYFIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15-9-5-4-8-13(15)10-17-11-14(16(19)20)12-6-2-1-3-7-12/h1-3,6-7,13-15,17-18H,4-5,8-11H2,(H,19,20).
What are the key properties of 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid?
3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 64912195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).