methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate

C18H21NO3 — CID 132509763

IUPACmethyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H]([C@H](C)O)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(20)16(18(21)22-2)17(14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13,16-17,19-20H,1-2H3/t13-,16+,17+/m0/s1
InChIKeyJNZLZCMTLSJJIN-IAOVAPTHSA-N
MW299.37 g/mol
LogP3.01
Rot. Bonds6

About methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate

methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate (PubChem CID 132509763) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
PubChem CID132509763
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H]([C@H](C)O)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(20)16(18(21)22-2)17(14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13,16-17,19-20H,1-2H3/t13-,16+,17+/m0/s1
InChIKeyJNZLZCMTLSJJIN-IAOVAPTHSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
methyl 2-anilinopropanoate
CID 3417283
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
methyl 2-hydroxy-3-(hydroxyamino)-3-phenylpropanoate
CID 151638252
(1S,2S)-2-anilino-1,2-diphenylethanol
CID 1236280
1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate (CID 132509763) is methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate is COC(=O)[C@H]([C@H](C)O)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate?
The InChIKey is JNZLZCMTLSJJIN-IAOVAPTHSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13(20)16(18(21)22-2)17(14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13,16-17,19-20H,1-2H3/t13-,16+,17+/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate?
methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate has a molecular weight of 299.37 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 methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate is sourced from PubChem (CID 132509763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).