benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate

C12H16N2O4 — CID 7010574

IUPACbenzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)/t8-,10+/m1/s1
InChIKeyPYZXYZOBPGPOFQ-SCZZXKLOSA-N
MW252.27 g/mol
LogP0.15
Rot. Bonds5

About benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate

benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 7010574) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID7010574
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namebenzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)/t8-,10+/m1/s1
InChIKeyPYZXYZOBPGPOFQ-SCZZXKLOSA-N
XLogP0.15
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 7010574) is benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate is C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is PYZXYZOBPGPOFQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)/t8-,10+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 252.27 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 7010574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).