(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid

C18H19NO5 — CID 57129486

IUPAC(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(=O)N[C@@](CO)(C(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO5/c1-13(21)19-18(12-20,17(22)23)15-7-9-16(10-8-15)24-11-14-5-3-2-4-6-14/h2-10,20H,11-12H2,1H3,(H,19,21)(H,22,23)/t18-/m1/s1
InChIKeyXMMSEVIHMFKINI-GOSISDBHSA-N
MW329.35 g/mol
LogP1.67
Rot. Bonds7

About (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 57129486) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID57129486
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(=O)N[C@@](CO)(C(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO5/c1-13(21)19-18(12-20,17(22)23)15-7-9-16(10-8-15)24-11-14-5-3-2-4-6-14/h2-10,20H,11-12H2,1H3,(H,19,21)(H,22,23)/t18-/m1/s1
InChIKeyXMMSEVIHMFKINI-GOSISDBHSA-N
XLogP1.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
N-(1-hydroxy-2-methylpropan-2-yl)-4-(phenoxymethyl)benzamide
CID 110878329
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
4-phenylmethoxybenzoic acid
CID 68896574
N-methyl-4-phenylmethoxybenzamide
CID 2996745
(2S)-2,3-dimethyl-3-(4-phenylmethoxyphenyl)-2-silyloxybutanoic acid
CID 173241831
tert-butyl (2R)-2-amino-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 174448640
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
acetamido 4-phenylmethoxybenzoate
CID 174287466
2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid
CID 21347999
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid (CID 57129486) is (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid is CC(=O)N[C@@](CO)(C(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is XMMSEVIHMFKINI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19NO5/c1-13(21)19-18(12-20,17(22)23)15-7-9-16(10-8-15)24-11-14-5-3-2-4-6-14/h2-10,20H,11-12H2,1H3,(H,19,21)(H,22,23)/t18-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 329.35 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 57129486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).