methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate

C17H18ClNO4 — CID 11256154

IUPACmethyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](N)[C@@H](O)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H18ClNO4/c1-22-17(21)15(19)16(20)12-7-8-14(13(18)9-12)23-10-11-5-3-2-4-6-11/h2-9,15-16,20H,10,19H2,1H3/t15-,16-/m0/s1
InChIKeyBCSHOIPJRIJXSX-HOTGVXAUSA-N
MW335.79 g/mol
LogP2.45
Rot. Bonds6

About methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate

methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate (PubChem CID 11256154) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
PubChem CID11256154
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Namemethyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](N)[C@@H](O)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H18ClNO4/c1-22-17(21)15(19)16(20)12-7-8-14(13(18)9-12)23-10-11-5-3-2-4-6-11/h2-9,15-16,20H,10,19H2,1H3/t15-,16-/m0/s1
InChIKeyBCSHOIPJRIJXSX-HOTGVXAUSA-N
XLogP2.45
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
1-(3-chloro-4-phenylmethoxyphenyl)propan-1-amine
CID 82550716
(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 11429645
2-chloro-1-(3-chloro-4-phenylmethoxyphenyl)ethanol
CID 23191762
1-(3-chloro-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894576
1-(3-chloro-4-phenylmethoxyphenyl)butan-1-ol
CID 83952820
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
1-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 62911731

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate?
The IUPAC name of methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate (CID 11256154) is methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate is COC(=O)[C@@H](N)[C@@H](O)c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate?
The InChIKey is BCSHOIPJRIJXSX-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-22-17(21)15(19)16(20)12-7-8-14(13(18)9-12)23-10-11-5-3-2-4-6-11/h2-9,15-16,20H,10,19H2,1H3/t15-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate?
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate has a molecular weight of 335.79 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 11256154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).