(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate

C19H23NO3 — CID 158335765

IUPAC(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H23NO3/c1-3-14(2)18(20)19(21)22-13-15-8-7-11-17(12-15)23-16-9-5-4-6-10-16/h4-12,14,18H,3,13,20H2,1-2H3/t14-,18-/m0/s1
InChIKeyGQODBOYZRWQXJQ-KSSFIOAISA-N
MW313.40 g/mol
LogP3.90
Rot. Bonds7

About (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate

(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 158335765) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID158335765
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H23NO3/c1-3-14(2)18(20)19(21)22-13-15-8-7-11-17(12-15)23-16-9-5-4-6-10-16/h4-12,14,18H,3,13,20H2,1-2H3/t14-,18-/m0/s1
InChIKeyGQODBOYZRWQXJQ-KSSFIOAISA-N
XLogP3.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
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(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
1-(but-1-en-2-yloxymethyl)-3-phenoxybenzene
CID 21281086
(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
CID 12895331
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
(3-phenoxyphenyl)methyl N-(1-phenylethyl)-N-propan-2-ylcarbamate
CID 21125417

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate (CID 158335765) is (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is GQODBOYZRWQXJQ-KSSFIOAISA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-14(2)18(20)19(21)22-13-15-8-7-11-17(12-15)23-16-9-5-4-6-10-16/h4-12,14,18H,3,13,20H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate?
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 313.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 158335765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).