(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid

C16H16ClNO4 — CID 66513682

IUPAC(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc([C@H](N)C(=O)O)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO4/c1-21-13-6-5-11(15(18)16(19)20)8-14(13)22-9-10-3-2-4-12(17)7-10/h2-8,15H,9,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyRWQAKVZCNSSJPO-HNNXBMFYSA-N
MW321.76 g/mol
LogP3.01
Rot. Bonds6

About (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid

(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid (PubChem CID 66513682) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid
PubChem CID66513682
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc([C@H](N)C(=O)O)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO4/c1-21-13-6-5-11(15(18)16(19)20)8-14(13)22-9-10-3-2-4-12(17)7-10/h2-8,15H,9,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyRWQAKVZCNSSJPO-HNNXBMFYSA-N
XLogP3.01
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
3-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]-2-ethoxypropanoic acid
CID 139894799
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
methyl (2S)-2-amino-2-[2-[(3-chlorophenyl)methoxy]phenyl]acetate
CID 125466806
2-(3-chlorophenyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 3052546
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171212981
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
(2S)-2-amino-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]acetic acid
CID 66512825
[acetyloxy-(4-methoxy-3-phenylmethoxyphenyl)methyl] acetate
CID 101183057
1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]ethanone
CID 82064162
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid (CID 66513682) is (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid is COc1ccc([C@H](N)C(=O)O)cc1OCc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is RWQAKVZCNSSJPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-21-13-6-5-11(15(18)16(19)20)8-14(13)22-9-10-3-2-4-12(17)7-10/h2-8,15H,9,18H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid?
(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 321.76 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66513682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).