benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate

C12H15NO4 — CID 22843274

IUPACbenzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(14)10(11(13)15)12(16)17-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H2,13,15)/t8-,10+/m1/s1
InChIKeyKRSSNKHZIZDOCQ-SCZZXKLOSA-N
MW237.25 g/mol
LogP0.21
Rot. Bonds5

About benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate

benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate (PubChem CID 22843274) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
PubChem CID22843274
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namebenzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(14)10(11(13)15)12(16)17-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H2,13,15)/t8-,10+/m1/s1
InChIKeyKRSSNKHZIZDOCQ-SCZZXKLOSA-N
XLogP0.21
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate
CID 123745058
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 3-hydroxybutanoate
CID 562226
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate?
The IUPAC name of benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate (CID 22843274) is benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate.
What is the SMILES notation for benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate?
The canonical SMILES for benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate is C[C@@H](O)[C@@H](C(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate?
The InChIKey is KRSSNKHZIZDOCQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)10(11(13)15)12(16)17-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H2,13,15)/t8-,10+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate?
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate has a molecular weight of 237.25 g/mol, XLogP of 0.21, 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-carbamoyl-3-hydroxybutanoate is sourced from PubChem (CID 22843274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).