(2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid

C15H17NO3 — CID 70316779

IUPAC(2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid
SMILESN[C@H](C(=O)O)C1C=CC(OCc2ccccc2)=CC1
InChIInChI=1S/C15H17NO3/c16-14(15(17)18)12-6-8-13(9-7-12)19-10-11-4-2-1-3-5-11/h1-6,8-9,12,14H,7,10,16H2,(H,17,18)/t12?,14-/m0/s1
InChIKeyHMRLYBUTVDMTGZ-PYMCNQPYSA-N
MW259.31 g/mol
LogP2.08
Rot. Bonds5

About (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid

(2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 70316779) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID70316779
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid
SMILESN[C@H](C(=O)O)C1C=CC(OCc2ccccc2)=CC1
InChIInChI=1S/C15H17NO3/c16-14(15(17)18)12-6-8-13(9-7-12)19-10-11-4-2-1-3-5-11/h1-6,8-9,12,14H,7,10,16H2,(H,17,18)/t12?,14-/m0/s1
InChIKeyHMRLYBUTVDMTGZ-PYMCNQPYSA-N
XLogP2.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-(4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 70213460
4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid
CID 143633998
2-amino-2-(oxan-4-yl)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 120786406
benzyl 2-amino-2-hydroxyacetate
CID 123342440
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate
CID 123543546
benzyl carbonochloridate
CID 10387
benzyl (2S)-2-aminopropanoate
CID 726858
1-methyl-4-phenylmethoxy-2H-pyridine
CID 175211613
benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate
CID 138691981
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid (CID 70316779) is (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid is N[C@H](C(=O)O)C1C=CC(OCc2ccccc2)=CC1.
What is the InChIKey of (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is HMRLYBUTVDMTGZ-PYMCNQPYSA-N. The full InChI is InChI=1S/C15H17NO3/c16-14(15(17)18)12-6-8-13(9-7-12)19-10-11-4-2-1-3-5-11/h1-6,8-9,12,14H,7,10,16H2,(H,17,18)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid?
(2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 259.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 70316779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).