ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate

C13H24ClNO7 — CID 89062572

IUPACethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@@H](CO)N(Cl)C(C)C[C@@H]1OC[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C13H24ClNO7/c1-3-21-13(20)8(5-16)15(14)7(2)4-10-12(19)11(18)9(17)6-22-10/h7-12,16-19H,3-6H2,1-2H3/t7?,8-,9-,10+,11?,12+/m1/s1
InChIKeyNMCTXDHAYUYAKV-ZFMRPWARSA-N
MW341.79 g/mol
LogP-1.37
Rot. Bonds7

About ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate

ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate (PubChem CID 89062572) has the molecular formula C13H24ClNO7 and a molecular weight of 341.79 g/mol. Its IUPAC name is ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate
PubChem CID89062572
Molecular FormulaC13H24ClNO7
Molecular Weight341.79 g/mol
Exact Mass341.12
IUPAC Nameethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@@H](CO)N(Cl)C(C)C[C@@H]1OC[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C13H24ClNO7/c1-3-21-13(20)8(5-16)15(14)7(2)4-10-12(19)11(18)9(17)6-22-10/h7-12,16-19H,3-6H2,1-2H3/t7?,8-,9-,10+,11?,12+/m1/s1
InChIKeyNMCTXDHAYUYAKV-ZFMRPWARSA-N
XLogP-1.37
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate (CID 89062572) is ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate is CCOC(=O)[C@@H](CO)N(Cl)C(C)C[C@@H]1OC[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate?
The InChIKey is NMCTXDHAYUYAKV-ZFMRPWARSA-N. The full InChI is InChI=1S/C13H24ClNO7/c1-3-21-13(20)8(5-16)15(14)7(2)4-10-12(19)11(18)9(17)6-22-10/h7-12,16-19H,3-6H2,1-2H3/t7?,8-,9-,10+,11?,12+/m1/s1.
What are the key properties of ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate?
ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate has a molecular weight of 341.79 g/mol, XLogP of -1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 89062572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).