methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate

C18H21NO4 — CID 10041390

IUPACmethyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
SMILESCOC(=O)[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4/c1-22-18(21)17(20)16(19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-10,16-17,20H,11-12,19H2,1H3/t16-,17-/m0/s1
InChIKeySAIRTAPYBUMWDK-IRXDYDNUSA-N
MW315.37 g/mol
LogP1.67
Rot. Bonds7

About methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate

methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate (PubChem CID 10041390) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
PubChem CID10041390
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
SMILESCOC(=O)[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4/c1-22-18(21)17(20)16(19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-10,16-17,20H,11-12,19H2,1H3/t16-,17-/m0/s1
InChIKeySAIRTAPYBUMWDK-IRXDYDNUSA-N
XLogP1.67
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
CID 130242612
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22874222
methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
4,4-dimethyl-1-(4-phenylmethoxyphenyl)pentane-2,3-diamine
CID 70090854
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate?
The IUPAC name of methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate (CID 10041390) is methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate.
What is the SMILES notation for methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate?
The canonical SMILES for methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate is COC(=O)[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate?
The InChIKey is SAIRTAPYBUMWDK-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-18(21)17(20)16(19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-10,16-17,20H,11-12,19H2,1H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate?
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate has a molecular weight of 315.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate is sourced from PubChem (CID 10041390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).