(2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid

C16H20BrNO5 — CID 144605488

IUPAC(2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@@]1(O)C[C@@H](c2ccc(Br)cc2)CC(C(=O)O)[C@@H]1N
InChIInChI=1S/C16H20BrNO5/c1-2-23-15(21)16(22)8-10(7-12(13(16)18)14(19)20)9-3-5-11(17)6-4-9/h3-6,10,12-13,22H,2,7-8,18H2,1H3,(H,19,20)/t10-,12?,13-,16+/m0/s1
InChIKeyOUCQPRJWRLNMHB-YJIIPFTESA-N
MW386.24 g/mol
LogP1.65
Rot. Bonds4

About (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid

(2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid (PubChem CID 144605488) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid
PubChem CID144605488
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name(2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@@]1(O)C[C@@H](c2ccc(Br)cc2)CC(C(=O)O)[C@@H]1N
InChIInChI=1S/C16H20BrNO5/c1-2-23-15(21)16(22)8-10(7-12(13(16)18)14(19)20)9-3-5-11(17)6-4-9/h3-6,10,12-13,22H,2,7-8,18H2,1H3,(H,19,20)/t10-,12?,13-,16+/m0/s1
InChIKeyOUCQPRJWRLNMHB-YJIIPFTESA-N
XLogP1.65
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid (CID 144605488) is (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid is CCOC(=O)[C@@]1(O)C[C@@H](c2ccc(Br)cc2)CC(C(=O)O)[C@@H]1N.
What is the InChIKey of (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is OUCQPRJWRLNMHB-YJIIPFTESA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-2-23-15(21)16(22)8-10(7-12(13(16)18)14(19)20)9-3-5-11(17)6-4-9/h3-6,10,12-13,22H,2,7-8,18H2,1H3,(H,19,20)/t10-,12?,13-,16+/m0/s1.
What are the key properties of (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid?
(2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 386.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-amino-5-(4-bromophenyl)-3-ethoxycarbonyl-3-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 144605488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).