(2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H21NO6 — CID 54505617

IUPAC(2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H21NO6/c1-10(22-14(20)11-8-6-5-7-9-11)12(13(18)19)17-15(21)23-16(2,3)4/h5-10,12H,1-4H3,(H,17,21)(H,18,19)/t10-,12+/m1/s1
InChIKeyYFLPPKMGLRARIW-PWSUYJOCSA-N
MW323.35 g/mol
LogP2.21
Rot. Bonds5

About (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 54505617) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID54505617
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H21NO6/c1-10(22-14(20)11-8-6-5-7-9-11)12(13(18)19)17-15(21)23-16(2,3)4/h5-10,12H,1-4H3,(H,17,21)(H,18,19)/t10-,12+/m1/s1
InChIKeyYFLPPKMGLRARIW-PWSUYJOCSA-N
XLogP2.21
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 54505617) is (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@@H](OC(=O)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is YFLPPKMGLRARIW-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H21NO6/c1-10(22-14(20)11-8-6-5-7-9-11)12(13(18)19)17-15(21)23-16(2,3)4/h5-10,12H,1-4H3,(H,17,21)(H,18,19)/t10-,12+/m1/s1.
What are the key properties of (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 54505617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).