propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C17H25NO5 — CID 51031090

IUPACpropan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO5/c1-11(2)22-15(20)14(19)13(12-9-7-6-8-10-12)18-16(21)23-17(3,4)5/h6-11,13-14,19H,1-5H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyQYYOWWLCRIGWAQ-KGLIPLIRSA-N
MW323.39 g/mol
LogP2.56
Rot. Bonds5

About propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 51031090) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID51031090
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namepropan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO5/c1-11(2)22-15(20)14(19)13(12-9-7-6-8-10-12)18-16(21)23-17(3,4)5/h6-11,13-14,19H,1-5H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyQYYOWWLCRIGWAQ-KGLIPLIRSA-N
XLogP2.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 51031090) is propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is QYYOWWLCRIGWAQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11(2)22-15(20)14(19)13(12-9-7-6-8-10-12)18-16(21)23-17(3,4)5/h6-11,13-14,19H,1-5H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 323.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 51031090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).