ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22ClNO5 — CID 100995159

IUPACethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO5/c1-5-22-14(20)12(18-15(21)23-16(2,3)4)13(19)10-8-6-7-9-11(10)17/h6-9,12-13,19H,5H2,1-4H3,(H,18,21)/t12-,13+/m0/s1
InChIKeyBTGGREXKQXNVGF-QWHCGFSZSA-N
MW343.81 g/mol
LogP2.83
Rot. Bonds5

About ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 100995159) has the molecular formula C16H22ClNO5 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID100995159
Molecular FormulaC16H22ClNO5
Molecular Weight343.81 g/mol
Exact Mass343.12
IUPAC Nameethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO5/c1-5-22-14(20)12(18-15(21)23-16(2,3)4)13(19)10-8-6-7-9-11(10)17/h6-9,12-13,19H,5H2,1-4H3,(H,18,21)/t12-,13+/m0/s1
InChIKeyBTGGREXKQXNVGF-QWHCGFSZSA-N
XLogP2.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102261237
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 102314551
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449408
ethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 126836049
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449410
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748
ethyl (2S,3S)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135061873
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 100995159) is ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1Cl.
What is the InChIKey of ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BTGGREXKQXNVGF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22ClNO5/c1-5-22-14(20)12(18-15(21)23-16(2,3)4)13(19)10-8-6-7-9-11(10)17/h6-9,12-13,19H,5H2,1-4H3,(H,18,21)/t12-,13+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 343.81 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 100995159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).