benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate

C13H19NO3 — CID 121225676

IUPACbenzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@@H](O)[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO3/c1-9(2)12(15)11(14)13(16)17-8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8,14H2,1-2H3/t11-,12+/m0/s1
InChIKeyDHBRJAZLIQBFQO-NWDGAFQWSA-N
MW237.30 g/mol
LogP1.07
Rot. Bonds5

About benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate

benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate (PubChem CID 121225676) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate
PubChem CID121225676
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namebenzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@@H](O)[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO3/c1-9(2)12(15)11(14)13(16)17-8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8,14H2,1-2H3/t11-,12+/m0/s1
InChIKeyDHBRJAZLIQBFQO-NWDGAFQWSA-N
XLogP1.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(betaR)-beta-Hydroxy-L-phenylalanine
CID 73562
O-benzyl-L-serine
CID 78457
L-Glutamic acid, 5-(phenylmethyl) ester
CID 122337
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 90234
DL-Tboa
CID 5311218
N-((Benzyloxy)carbonyl)-L-threonine
CID 88217
DL-Phenylserine
CID 94134
L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 1549483
3-Amino-4-Oxybenzyl-2-Butanone
CID 5289348
2-Amino-3-phenylmethoxybutanedioic acid
CID 4133412
(2S,3R)-2-amino-3-(benzyloxy)butanoic acid
CID 6951054
D-Alanine, phenylmethyl ester
CID 726857

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate?
The IUPAC name of benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate (CID 121225676) is benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate?
The canonical SMILES for benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate is CC(C)[C@@H](O)[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate?
The InChIKey is DHBRJAZLIQBFQO-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)12(15)11(14)13(16)17-8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8,14H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate?
benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate has a molecular weight of 237.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-amino-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 121225676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).