1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate

C13H17NO4 — CID 56777388

IUPAC1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
SMILESCOC(=O)CC[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-17-12(15)8-7-11(14)13(16)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3/t11-/m0/s1
InChIKeyLGOZCOKMYOMSGF-NSHDSACASA-N
MW251.28 g/mol
LogP1.01
Rot. Bonds6

About 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate

1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate (PubChem CID 56777388) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
PubChem CID56777388
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
SMILESCOC(=O)CC[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-17-12(15)8-7-11(14)13(16)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3/t11-/m0/s1
InChIKeyLGOZCOKMYOMSGF-NSHDSACASA-N
XLogP1.01
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 2-amino-4-methoxybutanoate
CID 62479875
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate
CID 54570824
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 2-amino-4-iodobutanoate
CID 141050594
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate?
The IUPAC name of 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate (CID 56777388) is 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate is COC(=O)CC[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate?
The InChIKey is LGOZCOKMYOMSGF-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12(15)8-7-11(14)13(16)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3/t11-/m0/s1.
What are the key properties of 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate?
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate has a molecular weight of 251.28 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 56777388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).